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ChEMBL ligand: CHEMBL28 (NSC-83244) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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acetylcholinesterase (Yt blood group)/Acetylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303] | ||||||||
ChEMBL | Inhibition of AChE (unknown origin) | B | 7.92 | pIC50 | 12 | nM | IC50 | Med Chem Res (2013) 22: 3061-3075 |
A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099] | ||||||||
ChEMBL | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes. | B | 5.52 | pKi | 3000 | nM | Ki | J Med Chem (1996) 39: 781-788 [PMID:8576921] |
A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543] | ||||||||
ChEMBL | Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement. | B | 5.12 | pKi | 7580 | nM | Ki | J Med Chem (1996) 39: 781-788 [PMID:8576921] |
Aldo-keto reductase family 1 member B10 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5983] [UniProtKB: O60218] | ||||||||
ChEMBL | Non-competitive inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by Lineweaver-Burk plot analysis | B | 5.22 | pKi | 6000 | nM | Ki | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
ChEMBL | Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using daunorubicin as substrate incubated for 20 mins by UHPLC method | B | 4.43 | pIC50 | 37100 | nM | IC50 | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
ChEMBL | Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method | B | 5.18 | pIC50 | 6600 | nM | IC50 | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
aldo-keto reductase family 1 member B/Aldose reductase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1900] [GtoPdb: 2768] [UniProtKB: P15121] | ||||||||
ChEMBL | Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method | B | 4.92 | pIC50 | 11900 | nM | IC50 | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
aldo-keto reductase family 1 member B/Aldose reductase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2622] [GtoPdb: 2768] [UniProtKB: P07943] | ||||||||
ChEMBL | Inhibition of rat lens aldose reductase | B | 5.18 | pIC50 | 6670 | nM | IC50 | J Nat Prod (2008) 71: 713-715 [PMID:18298080] |
Androgen receptor/Androgen Receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1871] [GtoPdb: 628] [UniProtKB: P10275] | ||||||||
ChEMBL | Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene assay | F | 5.28 | pIC50 | 5200 | nM | IC50 | Bioorg Med Chem Lett (2009) 19: 4706-4710 [PMID:19592245] |
Angiotensin-converting enzyme in Rabbit (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4074] [UniProtKB: P12822] | ||||||||
ChEMBL | Inhibition of ACE in rabbit lung assessed as decrease in dansylglycine concentration after 5 mins by HPLC analysis | B | 0.55 | pIC50 | 280000000 | nM | IC50 | Bioorg Med Chem Lett (2010) 20: 1990-1993 [PMID:20167484] |
ABCG2/ATP-binding cassette sub-family G member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5393] [GtoPdb: 792] [UniProtKB: Q9UNQ0] | ||||||||
ChEMBL | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | B | 5.23 | pIC50 | 5900 | nM | IC50 | Bioorg Med Chem (2011) 19: 2090-2102 [PMID:21354800] |
ChEMBL | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | B | 5.51 | pIC50 | 3100 | nM | IC50 | Bioorg Med Chem (2011) 19: 2090-2102 [PMID:21354800] |
Beta amyloid A4 protein in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2487] [UniProtKB: P05067] | ||||||||
ChEMBL | Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay | B | 4.3 | pIC50 | >50000 | nM | IC50 | Bioorg Med Chem Lett (2019) 29: 1994-1997 [PMID:31138471] |
ChEMBL | Inhibition of recombinant amyloid beta (1 to 42) fibrils (unknown origin) by thioflavin-T fluorescence assay | B | 4.64 | pIC50 | 23000 | nM | IC50 | J Nat Prod (2017) 80: 278-289 [PMID:28128562] |
Beta-glucuronidase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4814] [UniProtKB: P06760] | ||||||||
ChEMBL | Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB | B | 5.55 | pIC50 | 2800 | nM | IC50 | Bioorg Med Chem Lett (2004) 14: 1011-1014 [PMID:15013012] |
beta-secretase 1/Beta-secretase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4822] [GtoPdb: 2330] [UniProtKB: P56817] | ||||||||
ChEMBL | Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay | B | 4.95 | pKi | 11.31 | uM | Kic | J Med Chem (2012) 55: 1303-1317 [PMID:22243648] |
ChEMBL | Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay | B | 4.41 | pIC50 | 38500 | nM | IC50 | J Med Chem (2012) 55: 1303-1317 [PMID:22243648] |
ChEMBL | Inhibition of BACE1 (unknown origin) | B | 4.41 | pIC50 | 38500 | nM | IC50 | Med Chem Res (2013) 22: 3061-3075 |
butyrylcholinesterase/Butyrylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1914] [GtoPdb: 2471] [UniProtKB: P06276] | ||||||||
ChEMBL | Inhibition of human plasma BChE by Ellman's method | B | 4.43 | pKi | 37400 | nM | Ki | Eur J Med Chem (2010) 45: 186-192 [PMID:19879672] |
casein kinase 2, alpha prime polypeptide subunit/casein kinase 2, beta polypeptide subunit/casein kinase 2, alpha 1 polypeptide subunit/Casein kinase II in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2095191] [GtoPdb: 1550, 1551, 1549] [UniProtKB: P19784, P67870, P68400] | ||||||||
ChEMBL | Inhibition of recombinant human CK2 expressed in Escherichia coli using RRRADDSDDDDD as substrate after 10 mins | B | 6 | pIC50 | <1000 | nM | IC50 | J Med Chem (2015) 58: 7400-7408 [PMID:26322379] |
ChEMBL | Inhibition of CK2 (unknown origin) | B | 6.1 | pIC50 | 800 | nM | IC50 | Bioorg Med Chem (2013) 21: 6681-6689 [PMID:24011954] |
ChEMBL | Inhibition of CK2 (unknown origin) | B | 6.1 | pIC50 | 800 | nM | IC50 | Eur J Med Chem (2015) 96: 396-404 [PMID:25912672] |
casein kinase 2, alpha 1 polypeptide subunit/Casein kinase II alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3629] [GtoPdb: 1549] [UniProtKB: P68400] | ||||||||
ChEMBL | Inhibitory constant against Zea mays CK2alpha | B | 6.13 | pKi | 740 | nM | Ki | Biochem J (2003) 374: 639-646 [PMID:12816539] |
ChEMBL | Inhibition of CK2alpha (unknown origin) | B | 6.13 | pKi | 740 | nM | Ki | Eur J Med Chem (2019) 181: 111581-111581 [PMID:31400711] |
ChEMBL | Inhibition of GST-fused human recombinant CK2alpha expressed in Escherichia coli HMS174 (DE3) | B | 6.1 | pIC50 | 800 | nM | IC50 | Bioorg Med Chem Lett (2009) 19: 2920-2923 [PMID:19414254] |
cyclin dependent kinase 1/Cyclin-dependent kinase 1/cyclin B in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2094127] [GtoPdb: 1961] [UniProtKB: O95067, P06493, P14635, Q8WWL7] | ||||||||
ChEMBL | Inhibition of cyclin-dependent kinase 1/cyclinB | B | 5.4 | pIC50 | 4000 | nM | IC50 | J Med Chem (2005) 48: 737-743 [PMID:15689157] |
cyclin dependent kinase 5/Cyclin-dependent kinase 5/CDK5 activator 1 in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL1907600] [GtoPdb: 1977] [UniProtKB: Q00535, Q15078] | ||||||||
ChEMBL | Inhibition of Cyclin-dependent kinase 5-p25nck5a | B | 5.8 | pIC50 | 1600 | nM | IC50 | J Med Chem (2005) 48: 737-743 [PMID:15689157] |
cyclin dependent kinase 6/Cyclin-dependent kinase 6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2508] [GtoPdb: 1978] [UniProtKB: Q00534] | ||||||||
ChEMBL | Inhibition of human cyclin-dependent kinase 6 complex with a virus-encoded cyclin from herpesvirus saimiri (Vcyclin) | B | 5.77 | pIC50 | 1700 | nM | IC50 | J Med Chem (2005) 48: 737-743 [PMID:15689157] |
ChEMBL | Inhibition of Homo sapiens (human) cyclin-dependent kinase 6 | B | 5.77 | pIC50 | 1700 | nM | IC50 | Med Chem Res (2010) 19: 817-835 |
COX-2 /Cyclooxygenase-2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL230] [GtoPdb: 1376] [UniProtKB: P35354] | ||||||||
ChEMBL | Inhibition of COX2 | B | 5.1 | pIC50 | 8000 | nM | IC50 | J Nat Prod (2005) 68: 985-991 [PMID:16038536] |
CFTR/Cystic fibrosis transmembrane conductance regulator in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4051] [GtoPdb: 707] [UniProtKB: P13569] | ||||||||
ChEMBL | Inhibition of forskolin-stimulated CFTR (unknown origin) | B | 4.09 | pKi | 81000 | nM | Ki | Eur J Med Chem (2014) 84: 206-239 [PMID:25019478] |
ChEMBL | Stimulation of CFTR (unknown origin) | B | 5.05 | pEC50 | 9000 | nM | EC50 | Eur J Med Chem (2014) 84: 206-239 [PMID:25019478] |
CYP19A1/Cytochrome P450 19A1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1978] [GtoPdb: 1362] [UniProtKB: P11511] | ||||||||
ChEMBL | Inhibition of aromatase in human placental microsomes assessed as tritiated water release after 15 mins using [1-beta, 3H]androstenedione as substrate by scintillation counting | B | 5 | pIC50 | 10000 | nM | IC50 | Eur J Med Chem (2008) 43: 1865-1877 [PMID:18192087] |
ChEMBL | Inhibition of aromatase (unknown origin) | B | 5.92 | pIC50 | 1200 | nM | IC50 | Eur J Med Chem (2015) 102: 375-386 [PMID:26301554] |
ChEMBL | Inhibition of aromatase expressed in human H295R cells | B | 6 | pIC50 | 1000 | nM | IC50 | Bioorg Med Chem (2008) 16: 8466-8470 [PMID:18778944] |
ChEMBL | Inhibition of human placental microsome CYP19 | B | 6.05 | pIC50 | 900 | nM | IC50 | Bioorg Med Chem Lett (2010) 20: 3050-3064 [PMID:20413308] |
CYP1B1/Cytochrome P450 1B1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4878] [GtoPdb: 1320] [UniProtKB: Q16678] | ||||||||
ChEMBL | Inhibition of recombinant human CYP1B1 expressed in supersomes using ethoxyresorufin as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH by fluorimetric analysis | B | 6.44 | pIC50 | 360 | nM | IC50 | Eur J Med Chem (2017) 135: 296-306 [PMID:28458135] |
ChEMBL | Inhibition of human CYP1B1 by EROD assay | B | 7.6 | pIC50 | 25 | nM | IC50 | Bioorg Med Chem (2010) 18: 6310-6315 [PMID:20696580] |
D-alanine--D-alanine ligase in Helicobacter pylori (strain HPAG1) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2366488] [UniProtKB: Q1CTD3] | ||||||||
ChEMBL | Competitive inhibition of Helicobacter pylori Ddl using ATP as substrate | B | 4.51 | pKi | 31000 | nM | Ki | Med Chem Res (2013) 22: 2139-2150 |
death associated protein kinase 1/Death-associated protein kinase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2558] [GtoPdb: 2002] [UniProtKB: P53355] | ||||||||
ChEMBL | Displacement of ANS from DAPK1 catalytic domain (1 to 285) (unknown origin) after 30 mins by fluorescence assay | B | 4.51 | pIC50 | 31000 | nM | IC50 | J Med Chem (2015) 58: 7400-7408 [PMID:26322379] |
dipeptidyl peptidase 4/Dipeptidyl peptidase IV in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL284] [GtoPdb: 1612] [UniProtKB: P27487] | ||||||||
ChEMBL | Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 4 secs followed by substrate addition and measured after 30 mins by luminescence assay | B | 6.85 | pIC50 | 140 | nM | IC50 | Eur J Med Chem (2018) 151: 145-157 [PMID:29609120] |
Enoyl-acyl-carrier protein reductase in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4150] [UniProtKB: Q965D5] | ||||||||
ChEMBL | Inhibition of FabI | B | 4.3 | pIC50 | 50000 | nM | IC50 | J Med Chem (2006) 49: 3345-3353 [PMID:16722653] |
Estradiol 17-beta-dehydrogenase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3181] [UniProtKB: P14061] | ||||||||
ChEMBL | Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol | B | 6.15 | pIC50 | 710 | nM | IC50 | J Med Chem (2008) 51: 4188-4199 [PMID:18533708] |
hydroxysteroid 17-beta dehydrogenase 2/Estradiol 17-beta-dehydrogenase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2789] [GtoPdb: 3094] [UniProtKB: P37059] | ||||||||
ChEMBL | Inhibition of human recombinant 17beta-HSD2 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol | B | 4.7 | pIC50 | >20000 | nM | IC50 | J Med Chem (2008) 51: 4188-4199 [PMID:18533708] |
ChEMBL | Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method | B | 4.7 | pIC50 | >20000 | nM | IC50 | J Nat Prod (2017) 80: 965-974 [PMID:28319389] |
Estrogen receptor-α/Estrogen receptor alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL206] [GtoPdb: 620] [UniProtKB: P03372] | ||||||||
ChEMBL | Binding affinity towards human estrogen receptor alpha(ERalpha) | B | 5.9 | pIC50 | 1253 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2399-2403 [PMID:12824043] |
Estrogen receptor-β/Estrogen receptor beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL242] [GtoPdb: 621] [UniProtKB: Q92731] | ||||||||
ChEMBL | Binding affinity towards human estrogen receptor beta (ERbeta) | B | 6.89 | pIC50 | 130 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2399-2403 [PMID:12824043] |
GABAA receptor π subunit/GABAA receptor δ subunit/GABAA receptor α1 subunit/GABAA receptor β1 subunit/GABAA receptor γ2 subunit/GABAA receptor β3 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor α2 subunit/GABAA receptor β2 subunit/GABAA receptor α4 subunit/GABAA receptor ε subunit/GABAA receptor α6 subunit/GABAA receptor γ1 subunit/GABAA receptor γ3 subunit/GABAA receptor θ subunit/GABA-A receptor; anion channel in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2093872] [GtoPdb: 419, 416, 404, 410, 414, 412, 408, 406, 405, 411, 407, 417, 409, 413, 415, 418] [UniProtKB: O00591, O14764, P14867, P18505, P18507, P28472, P31644, P34903, P47869, P47870, P48169, P78334, Q16445, Q8N1C3, Q99928, Q9UN88] | ||||||||
ChEMBL | Binding affinity towards benzodiazepine site in GABAA receptor | B | 5.52 | pKi | 3019.95 | nM | Ki | J Med Chem (2001) 44: 1883-1891 [PMID:11384234] |
GABAA receptor π subunit/GABAA receptor β1 subunit/GABAA receptor δ subunit/GABAA receptor γ2 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor γ1 subunit/GABAA receptor α2 subunit/GABAA receptor α4 subunit/GABAA receptor γ3 subunit/GABAA receptor α6 subunit/GABAA receptor α1 subunit/GABAA receptor β3 subunit/GABAA receptor β2 subunit/GABAA receptor ε subunit/GABA-A receptor; anion channel in Rat (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL1907607] [GtoPdb: 419, 410, 416, 414, 408, 406, 413, 405, 407, 415, 409, 404, 412, 411, 417] [UniProtKB: O09028, P15431, P18506, P18508, P19969, P20236, P23574, P23576, P28471, P28473, P30191, P62813, P63079, P63138, Q91ZM7, Q9ES14] | ||||||||
ChEMBL | In vitro affinity against Benzodiazepine receptor binding to rat cortical membranes (using [3H]- flumazenil as radioligand). | B | 6.11 | pKi | 770 | nM | Ki | J Med Chem (1999) 42: 4343-4350 [PMID:10543878] |
GATA4/NKX2-5 in Mouse (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL4106137] [UniProtKB: P42582, Q08369] | ||||||||
ChEMBL | Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay | B | 4.62 | pIC50 | 24000 | nM | IC50 | J Med Chem (2017) 60: 7781-7798 [PMID:28858485] |
glycogen synthase kinase 3 beta/Glycogen synthase kinase-3 beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL262] [GtoPdb: 2030] [UniProtKB: P49841] | ||||||||
ChEMBL | Inhibition of Homo sapiens (human) recombinant GSK3beta after 30 min by Kinase-Glo assay | B | 5.72 | pIC50 | 1900 | nM | IC50 | Med Chem Res (2013) 22: 3061-3075 |
Human immunodeficiency virus type 1 integrase in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3471] [UniProtKB: Q7ZJM1] | ||||||||
ChEMBL | Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis | B | 4.7 | pIC50 | >20000 | nM | IC50 | Bioorg Med Chem (2014) 22: 3146-3158 [PMID:24794743] |
ChEMBL | Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis | B | 4.7 | pIC50 | >20000 | nM | IC50 | Bioorg Med Chem (2014) 22: 3146-3158 [PMID:24794743] |
ChEMBL | Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay | B | 5.82 | pIC50 | 1500 | nM | IC50 | Bioorg Med Chem (2014) 22: 3146-3158 [PMID:24794743] |
Inositol hexakisphosphate kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523488] [UniProtKB: Q9UHH9] | ||||||||
ChEMBL | Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay | B | 5.15 | pIC50 | 7100 | nM | IC50 | J Med Chem (2019) 62: 1443-1454 [PMID:30624931] |
Inositol polyphosphate multikinase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523401] [UniProtKB: Q8NFU5] | ||||||||
ChEMBL | Inhibition of human IPMK using insP3 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay | B | 4.54 | pIC50 | 29000 | nM | IC50 | J Med Chem (2019) 62: 1443-1454 [PMID:30624931] |
Lactoperoxidase in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2295561] [UniProtKB: P80025] | ||||||||
ChEMBL | Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins | B | 4.75 | pIC50 | 17800 | nM | IC50 | J Med Chem (2017) 60: 6563-6586 [PMID:28671460] |
elastase, neutrophil expressed/Leukocyte elastase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL248] [GtoPdb: 2358] [UniProtKB: P08246] | ||||||||
ChEMBL | Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis | B | 4.3 | pKi | 49900 | nM | Ki | J Nat Prod (2017) 80: 2659-2665 [PMID:28968119] |
ChEMBL | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method | B | 4.34 | pIC50 | 46100 | nM | IC50 | J Nat Prod (2017) 80: 2659-2665 [PMID:28968119] |
Lysozyme C in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2297] [UniProtKB: P00697] | ||||||||
ChEMBL | Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB | B | 4.75 | pIC50 | 17700 | nM | IC50 | Bioorg Med Chem Lett (2004) 14: 1011-1014 [PMID:15013012] |
MAPK interacting serine/threonine kinase 2/MAP kinase signal-integrating kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4204] [GtoPdb: 2105] [UniProtKB: Q9HBH9] | ||||||||
ChEMBL | Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control | B | 6.51 | pIC50 | 308 | nM | IC50 | J Nat Prod (2020) 83: 2967-2975 [PMID:33026809] |
Monoamine oxidase A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1951] [GtoPdb: 2489] [UniProtKB: P21397] | ||||||||
ChEMBL | Inhibition of human MAOA | B | 5.77 | pIC50 | 1700 | nM | IC50 | Bioorg Med Chem (2010) 18: 1273-1279 [PMID:20045650] |
ChEMBL | Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometric method | B | 5.81 | pIC50 | 1550 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 2403-2407 [PMID:29925480] |
ChEMBL | Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 30 mins followed by substrate addition | B | 5.81 | pIC50 | 1550 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 584-588 [PMID:29395970] |
ChEMBL | Inhibition of human MAO-A using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis | B | 5.81 | pIC50 | 1550 | nM | IC50 | Bioorg Med Chem Lett (2019) 29: 839-843 [PMID:30686752] |
ChEMBL | Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay | B | 6.19 | pIC50 | 640 | nM | IC50 | J Nat Prod (2016) 79: 2538-2544 [PMID:27754693] |
Monoamine oxidase B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2039] [GtoPdb: 2490] [UniProtKB: P27338] | ||||||||
ChEMBL | Inhibition of human MAOB | B | 4.89 | pIC50 | 12800 | nM | IC50 | Bioorg Med Chem (2010) 18: 1273-1279 [PMID:20045650] |
ChEMBL | Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay | B | 5.95 | pIC50 | 1120 | nM | IC50 | J Nat Prod (2016) 79: 2538-2544 [PMID:27754693] |
Mucin-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3580494] [UniProtKB: P15941] | ||||||||
ChEMBL | Inhibition of biotinylated MUC1-CD dimerization (unknown origin) assessed as decrease in oligomer formation by streptavidin-HRP based assay relative to control | B | 4.12 | pIC50 | 76000 | nM | IC50 | US-8952054-B2. Small molecule inhibitors of MUC1 and methods of identifying the same (null) |
ABCC1/Multidrug resistance-associated protein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3004] [GtoPdb: 779] [UniProtKB: P33527] | ||||||||
ChEMBL | TP_TRANSPORTER: inhibition of LTC4 uptake (+3mM GSH) in membrane vesicle from MRP1-expressing HeLa cells | F | 5.31 | pKi | 4900 | nM | Ki | Mol Pharmacol (2001) 59: 1171-1180 [PMID:11306701] |
ChEMBL | Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay | B | 5.62 | pKi | 2400 | nM | Ki | J Med Chem (2009) 52: 5311-5322 [PMID:19725578] |
myeloperoxidase/Myeloperoxidase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2439] [GtoPdb: 2789] [UniProtKB: P05164] | ||||||||
ChEMBL | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins | B | 5.42 | pIC50 | 3800 | nM | IC50 | J Med Chem (2017) 60: 6563-6586 [PMID:28671460] |
Myocilin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4105967] [UniProtKB: Q99972] | ||||||||
ChEMBL | Binding affinity myocilin-OLF domain (unknown origin) by SRP assay | B | 4.38 | pKd | 41600 | nM | Kd | Bioorg Med Chem Lett (2017) 27: 4133-4139 [PMID:28739043] |
NLRP3/NACHT, LRR and PYD domains-containing protein 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1741208] [GtoPdb: 1770] [UniProtKB: Q96P20] | ||||||||
ChEMBL | Inhibition of NLRP3 inflammasome activation in PMA differentiated human THP1 cells assessed as reduction in IL-1beta level preincubated for 30 mins followed by addition of MSU and meaured after 6 hrs by ELISA method relative to control | B | 5 | pIC50 | 10000 | nM | IC50 | Eur J Med Chem (2020) 185: 111822-111822 [PMID:31699536] |
NADPH oxidase 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1250375] [GtoPdb: 3004] [UniProtKB: Q9NPH5] | ||||||||
ChEMBL | Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay | B | 5.95 | pIC50 | 1130 | nM | IC50 | J Med Chem (2010) 53: 6758-6762 [PMID:20731357] |
Neuraminidase in Influenza A virus (A/Puerto Rico/8/1934(H1N1)) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2051] [UniProtKB: P03468] | ||||||||
ChEMBL | Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 0.93 | pIC50 | 0.93 | - | logIC50 | Eur J Med Chem (2010) 45: 1724-1730 [PMID:20116898] |
Neuraminidase in Influenza A virus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6135] [UniProtKB: B4URF0] | ||||||||
ChEMBL | Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase | B | 4.43 | pKi | 37100 | nM | Ki | Bioorg Med Chem (2009) 17: 6816-6823 [PMID:19729316] |
ChEMBL | Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 4.34 | pIC50 | 45700 | nM | IC50 | Bioorg Med Chem (2008) 16: 7141-7147 [PMID:18640042] |
ChEMBL | Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase | B | 4.48 | pIC50 | 33400 | nM | IC50 | Bioorg Med Chem (2009) 17: 6816-6823 [PMID:19729316] |
ChEMBL | Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 4.5 | pIC50 | 31600 | nM | IC50 | Bioorg Med Chem (2008) 16: 7141-7147 [PMID:18640042] |
ChEMBL | Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 4.54 | pIC50 | 28900 | nM | IC50 | Bioorg Med Chem (2008) 16: 7141-7147 [PMID:18640042] |
ChEMBL | inhibition of Influenza A virus H3N2 neuraminidase | B | 4.54 | pIC50 | 28900 | nM | IC50 | Med Chem Res (2013) 22: 3485-3496 |
Peroxisome proliferator-activated receptor-γ/Peroxisome proliferator-activated receptor gamma in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2459] [GtoPdb: 595] [UniProtKB: P37238] | ||||||||
ChEMBL | Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay | B | 4.6 | pEC50 | 24900 | nM | EC50 | J Nat Prod (2014) 77: 1594-1600 [PMID:24955889] |
ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
ChEMBL | Binding affinity to ABCB1 nucleotide binding domain 2 | B | 5 | pKd | 10000 | nM | Kd | Eur J Med Chem (2011) 46: 4078-4088 [PMID:21723648] |
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
ChEMBL | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 | F | 4.76 | pIC50 | 17400 | nM | IC50 | J Med Chem (2006) 49: 3345-3353 [PMID:16722653] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay | F | 4.8 | pIC50 | 15848.93 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
poly(ADP-ribose) polymerase 1/Poly [ADP-ribose] polymerase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3105] [GtoPdb: 2771] [UniProtKB: P09874] | ||||||||
ChEMBL | Inhibition of human recombinant ARTD1 by fluorescence assay | B | 4 | pIC50 | 100000 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
proteasome 20S subunit beta 5/Proteasome Macropain subunit MB1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4662] [GtoPdb: 2406] [UniProtKB: P28074] | ||||||||
ChEMBL | Inhibition of chymotrypsin-like activity of purified human 20S proteasome expressed in human Jurkat cells assessed as decrease in AMC hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 2 hrs by fluorescence based method | B | 5.74 | pIC50 | 1800 | nM | IC50 | Eur J Med Chem (2019) 167: 291-311 [PMID:30776692] |
ChEMBL | Inhibition of chymotrypsin-like activity of human 26S proteasome in human Jurkat cells assessed as decrease in AMC hydrolysis using Z-Gly-Gly-Leu-AMC as substrate after 24 hrs by fluorescence based method | B | 6 | pIC50 | 1000 | nM | IC50 | Eur J Med Chem (2019) 167: 291-311 [PMID:30776692] |
Protein kinase Pfmrk in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4090] [UniProtKB: P90584] | ||||||||
ChEMBL | Inhibition of Plasmodium falciparum cyclin-dependent kinase | B | 5.15 | pIC50 | 7000 | nM | IC50 | J Med Chem (2004) 47: 5418-5426 [PMID:15481979] |
Replicase polyprotein 1ab in Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4295557] [UniProtKB: K9N7C7] | ||||||||
ChEMBL | MERS_3CL Pro protease inhibition IC50 by FRET kind of response from peptide substrate | F | 5 | pIC50 | >10000 | nM | IC50 | Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen |
CoV Replicase polyprotein 1ab/CoV RNA-dependent RNA polymerase/CoV Non-structural protein 15/CoV Non-structural protein 13/Replicase polyprotein 1ab in Severe acute respiratory syndrome coronavirus 2 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523582] [GtoPdb: 3125, 3139, 3206, 3261] [UniProtKB: P0DTD1] | ||||||||
ChEMBL | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate | F | 5.52 | pIC50 | 3020 | nM | IC50 | Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen |
Pim-1 proto-oncogene, serine/threonine kinase/Serine/threonine-protein kinase PIM1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2147] [GtoPdb: 2158] [UniProtKB: P11309] | ||||||||
ChEMBL | Inhibition of PIM1 kinase | B | 0.03 | pIC50 | 0.03 | uM | -Log IC50 | Bioorg Med Chem (2007) 15: 6463-6473 [PMID:17637507] |
TRPC5/Short transient receptor potential channel 5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1250411] [GtoPdb: 490] [UniProtKB: Q9UL62] | ||||||||
ChEMBL | Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in gadolinium-induced calcium entry after 30 mins by fluo-4 dye based fluorescence assay | B | 5 | pIC50 | >10000 | nM | IC50 | J Med Chem (2019) 62: 7589-7602 [PMID:30943030] |
Sialidase in Clostridium perfringens (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5189] [UniProtKB: P10481] | ||||||||
ChEMBL | Inhibition of Clostridium perfringens neuraminidase by fluorimetry | B | 4.76 | pIC50 | 17400 | nM | IC50 | Bioorg Med Chem (2009) 17: 2744-2750 [PMID:19285413] |
ChEMBL | Inhibition of Clostridium perfringens neuraminidase | B | 4.76 | pIC50 | 17400 | nM | IC50 | Bioorg Med Chem (2009) 17: 6816-6823 [PMID:19729316] |
tankyrase/Tankyrase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6164] [GtoPdb: 3108] [UniProtKB: O95271] | ||||||||
ChEMBL | Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay | B | 5.5 | pIC50 | 3162.28 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
ChEMBL | Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay | B | 5.51 | pIC50 | 3100 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
tankyrase 2/Tankyrase-2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6154] [GtoPdb: 3109] [UniProtKB: Q9H2K2] | ||||||||
ChEMBL | Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay | B | 5.53 | pIC50 | 2951.21 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
ChEMBL | Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay | B | 5.54 | pIC50 | 2900 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
transthyretin/Transthyretin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766] | ||||||||
ChEMBL | Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis | B | 6.6 | pKd | 250 | nM | Kd | J Med Chem (2015) 58: 6507-6515 [PMID:26214366] |
ChEMBL | Binding affinity to TTR in human plasma assessed as protein stabilization preincubated for 1 hr followed by urea-mediated denaturation by Western blot analysis | B | 4.74 | pIC50 | 18000 | nM | IC50 | J Med Chem (2015) 58: 6507-6515 [PMID:26214366] |
ChEMBL | FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate). | B | 6.19 | pIC50 | 653 | nM | IC50 | US-8877795-B2. Identification of stabilizers of multimeric proteins (2014) |
fms related receptor tyrosine kinase 3/Tyrosine-protein kinase receptor FLT3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1974] [GtoPdb: 1807] [UniProtKB: P36888] | ||||||||
ChEMBL | Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay | B | 5.84 | pIC50 | 1450 | nM | IC50 | Bioorg Med Chem Lett (2013) 23: 1768-1770 [PMID:23411073] |
spleen associated tyrosine kinase/Tyrosine-protein kinase SYK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2599] [GtoPdb: 2230] [UniProtKB: P43405] | ||||||||
ChEMBL | Inhibition of SYK | B | 5.38 | pIC50 | 4200 | nM | IC50 | J Med Chem (2012) 55: 3614-3643 [PMID:22257213] |
ChEMBL | Inhibition of SYK in human mast cells assessed as reduction in mast cell degranulation | B | 5.52 | pEC50 | 3000 | nM | EC50 | J Med Chem (2012) 55: 3614-3643 [PMID:22257213] |
xanthine dehydrogenase/Xanthine dehydrogenase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1929] [GtoPdb: 2646] [UniProtKB: P47989] | ||||||||
ChEMBL | Inhibition of xanthine oxidase (unknown origin) | B | 6.28 | pKi | 520 | nM | Ki | Eur J Med Chem (2014) 84: 206-239 [PMID:25019478] |
ChEMBL | Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis | B | 5.49 | pIC50 | 3200 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 2778-2781 [PMID:26022844] |
ChEMBL | Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry | B | 6.15 | pIC50 | 700 | nM | IC50 | J Nat Prod (1998) 61: 71-76 [PMID:9461655] |
Xanthine dehydrogenase in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3649] [UniProtKB: P80457] | ||||||||
ChEMBL | Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method | B | 4.99 | pIC50 | 10210 | nM | IC50 | Eur J Med Chem (2017) 131: 14-28 [PMID:28286211] |
ChEMBL | Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 3 hrs followed by substrate addition by UV-Vis spectrophotometric assay | B | 5.45 | pIC50 | 3570 | nM | IC50 | Eur J Med Chem (2017) 135: 491-516 [PMID:28478180] |
ChEMBL data shown on this page come from version 33:
Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]