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ChEMBL ligand: CHEMBL163 (A-84538, ABBOTT-84538, ABT-538, Empetus, Norvir, NSC-693184, Ritomune, Ritonavir, Ritonavir related compounds mixture, Ritonavirum, Ritovir, Viekirax, Viriton) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
---|---|---|---|---|---|---|---|---|
ABCG2/ATP-binding cassette sub-family G member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5393] [GtoPdb: 792] [UniProtKB: Q9UNQ0] | ||||||||
ChEMBL | TP_TRANSPORTER: increase in mitoxantrone intracellular accumulation in BCRP-expressing HEK cells | F | 4.71 | pIC50 | 19500 | nM | IC50 | J Pharmacol Exp Ther (2004) 310: 334-341 [PMID:15007102] |
CYP2C9/Cytochrome P450 2C9 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3397] [GtoPdb: 1326] [UniProtKB: P11712] | ||||||||
ChEMBL | DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | B | 7.8 | pIC50 | 16 | nM | IC50 | DrugMatrix in vitro pharmacology data |
CYP2D6/Cytochrome P450 2D6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL289] [GtoPdb: 1329] [UniProtKB: P10635] | ||||||||
ChEMBL | DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | B | 4.3 | pIC50 | 50000 | nM | IC50 | DrugMatrix in vitro pharmacology data |
CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
GtoPdb | - | - | 7 | pKi | <100 | nM | Ki | Antimicrob Agents Chemother (2008) 52: 1663-9 [PMID:18285471] |
ChEMBL | DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin) | B | 7.8 | pIC50 | 16 | nM | IC50 | DrugMatrix in vitro pharmacology data |
Human immunodeficiency virus type 1 protease in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL243] [UniProtKB: Q72874] | ||||||||
ChEMBL | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | B | 9.22 | pKd | 0.61 | nM | Kd | J Med Chem (2002) 45: 5430-5439 [PMID:12459011] |
ChEMBL | Binding affinity for human immunodeficiency virus type 1 protease | B | 9.22 | pKd | 0.6 | nM | Kd | J Med Chem (2004) 47: 5953-5961 [PMID:15537350] |
ChEMBL | Dissociation constant obtained by inhibition of mutant HIV-protease (A-44) | B | 7.22 | pKi | 60 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Dissociation constant obtained by inhibition of mutant HIV-protease (K-60) | B | 7.4 | pKi | 40 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Dissociation constant obtained by inhibition of mutant HIV-protease (V-18) | B | 7.64 | pKi | 23 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Inhibitory concentration against HIV-1 protease | B | 9.09 | pKi | 0.82 | nM | Ki | J Med Chem (2001) 44: 3083-3091 [PMID:11543677] |
ChEMBL | Inhibition constant for human immunodeficiency virus type 1 protease | B | 9.23 | pKi | 0.59 | nM | Ki | J Med Chem (2004) 47: 5953-5961 [PMID:15537350] |
ChEMBL | Inhibition constant against HIV-1 Protease | B | 9.23 | pKi | 0.59 | nM | Ki | J Med Chem (2002) 45: 5430-5439 [PMID:12459011] |
ChEMBL | Affinity against HIV protease | B | 9.43 | pKi | 0.37 | nM | Ki | J Med Chem (1997) 40: 4079-4088 [PMID:9406598] |
ChEMBL | Binding affinity for HIV -1 Protease | B | 9.43 | pKi | 0.37 | nM | Ki | Bioorg Med Chem Lett (1999) 9: 3217-3220 [PMID:10576691] |
ChEMBL | Inhibitory activity against HIV-1 protease | B | 9.43 | pKi | 0.37 | nM | Ki | J Med Chem (1996) 39: 4299-4312 [PMID:8863807] |
ChEMBL | Binding affinity to inhibit the purified wild-type HIV-1 Protease | B | 9.43 | pKi | 0.37 | nM | Ki | J Med Chem (1997) 40: 181-191 [PMID:9003516] |
ChEMBL | Tested for inhibitor binding of D25N/V82A mutant of HIV PR | B | 9.92 | pKi | 0.12 | nM | Ki | J Med Chem (2004) 47: 2030-2036 [PMID:15056001] |
ChEMBL | Dissociation constant obtained by inhibition of Wild-type protease | B | 10.21 | pKi | 0.06 | nM | Ki | J Med Chem (2000) 43: 3386-3399 [PMID:10978186] |
ChEMBL | Inhibition of HIV protease | B | 10.7 | pKi | 0.02 | nM | Ki | Bioorg Med Chem Lett (2000) 10: 1159-1162 [PMID:10866371] |
ChEMBL | Inhibitory activity against purified HIV protease | B | 10.7 | pKi | 0.02 | nM | Ki | Bioorg Med Chem Lett (1995) 5: 2725-2728 |
ChEMBL | Inhibition constant of ritonavir towards HIV protease was determined | B | 10.82 | pKi | 0.01 | nM | Ki | Bioorg Med Chem Lett (1997) 7: 699-704 |
ChEMBL | Tested for inhibitor binding of wild-type HIV PR | B | 10.82 | pKi | 0.01 | nM | Ki | J Med Chem (2004) 47: 2030-2036 [PMID:15056001] |
κ receptor/Kappa opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL237] [GtoPdb: 318] [UniProtKB: P41145] | ||||||||
ChEMBL | DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 5.26 | pKi | 5462 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 4.86 | pIC50 | 13655 | nM | IC50 | DrugMatrix in vitro pharmacology data |
Multidrug and toxin extrusion/Multidrug and toxin extrusion protein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743126] [GtoPdb: 1216] [UniProtKB: Q96FL8] | ||||||||
ChEMBL | Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay | B | 5.36 | pIC50 | 4400 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
ChEMBL | Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis | B | 5.68 | pIC50 | 2100 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
ChEMBL | Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cells after 1.5 mins by scintillation counting analysis | B | 7.1 | pIC50 | 80 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
MATE2/Multidrug and toxin extrusion protein 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743127] [GtoPdb: 1217] [UniProtKB: Q86VL8] | ||||||||
ChEMBL | Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay | B | 4.63 | pIC50 | 23700 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
ChEMBL | Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells up to 500 uM after 1.5 mins by fluorescence assay | B | 5.36 | pIC50 | 4400 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
μ receptor/Mu opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372] | ||||||||
ChEMBL | DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 4.58 | pKi | 26606 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) | B | 4.18 | pIC50 | 65542 | nM | IC50 | DrugMatrix in vitro pharmacology data |
NK2 receptor/Neurokinin 2 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2327] [GtoPdb: 361] [UniProtKB: P21452] | ||||||||
ChEMBL | DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) | B | 6.06 | pKi | 874 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) | B | 5.58 | pIC50 | 2622 | nM | IC50 | DrugMatrix in vitro pharmacology data |
ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
ChEMBL | Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells | B | 4.4 | pIC50 | 39600 | nM | IC50 | Antimicrob Agents Chemother (2007) 51: 3498-3504 [PMID:17664327] |
ChEMBL | TP_TRANSPORTER: inhibition of cyclosporin A uptake (cyclosporin A: 10 uM) in MDR1-expressing LLC-PK1 cells | F | 4.8 | pIC50 | 15700 | nM | IC50 | J Pharmacol Exp Ther (2003) 304: 1161-1171 [PMID:12604693] |
ChEMBL | Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.92 | pIC50 | 12000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells | F | 4.92 | pIC50 | 12000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells | F | 5.42 | pIC50 | 3800 | nM | IC50 | Drug Metab Dispos (2000) 28: 655-660 [PMID:10820137] |
ChEMBL | Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC | F | 5.82 | pIC50 | 1500 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
P-glycoprotein 1 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3467] [UniProtKB: P06795] | ||||||||
ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ABCB1/P-glycoprotein 3 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2573] [GtoPdb: 768] [UniProtKB: P21447] | ||||||||
ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells | F | 4.3 | pIC50 | 50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
Plasmodium falciparum plasmepsin V/Plasmepsin V in Plasmodium falciparum 3D7 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3559649] [GtoPdb: 3106] [UniProtKB: Q8I6Z5] | ||||||||
ChEMBL | Inhibition of Plasmodium falciparum DC6 plasmepsin-5 using DABCYL-GNKRTLAQKQG-EDANS as substrate measured every 15 mins of 75 mins by fluorescence assay | B | 4.7 | pIC50 | >20000 | nM | IC50 | ACS Med Chem Lett (2014) 5: 89-93 [PMID:24900778] |
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
ChEMBL | DNDI: Malaria in Vitro, 72 hour | F | 4.79 | pIC50 | 16230 | nM | IC50 | Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning |
ChEMBL | Antimicrobial activity against Plasmodium falciparum at ring stage | F | 5.01 | pIC50 | 9664 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 2435-2441 [PMID:18443130] |
ChEMBL | Antimalarial activity against Plasmodium falciparum FAC8 | F | 5.15 | pEC50 | 7000 | nM | EC50 | Antimicrob Agents Chemother (2007) 51: 759-762 [PMID:17088482] |
ChEMBL | Antimicrobial activity against Plasmodium falciparum harboring HFP-tagged Pfs16 protein after 48 hrs | F | 5.3 | pEC50 | 5000 | nM | EC50 | Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821] |
ChEMBL | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum D10 after 48 hrs | F | 5.52 | pEC50 | 3000 | nM | EC50 | Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821] |
ChEMBL | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 after 48 hrs | F | 5.52 | pEC50 | 3000 | nM | EC50 | Antimicrob Agents Chemother (2010) 54: 1334-1337 [PMID:20028821] |
ChEMBL | Antimalarial activity against Plasmodium falciparum D10 | F | 5.96 | pEC50 | 1100 | nM | EC50 | Antimicrob Agents Chemother (2007) 51: 759-762 [PMID:17088482] |
ChEMBL | Antimalarial activity against Plasmodium falciparum Dd2 | F | 6.07 | pEC50 | 850 | nM | EC50 | Antimicrob Agents Chemother (2007) 51: 759-762 [PMID:17088482] |
Plasmodium vivax (target type: ORGANISM) [ChEMBL: CHEMBL613013] | ||||||||
ChEMBL | Antimicrobial activity against Plasmodium vivax at trophozoite stage | F | 5.65 | pIC50 | 2233 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 2435-2441 [PMID:18443130] |
Plasmodium yoelii yoelii (target type: ORGANISM) [ChEMBL: CHEMBL612328] | ||||||||
ChEMBL | Antimicrobial activity against Plasmodium yoelii 265 liver infected in mammalian hepatocytes after 48 hrs | F | 7.47 | pIC50 | 34.2 | nM | IC50 | Antimicrob Agents Chemother (2008) 52: 1215-1220 [PMID:18212104] |
Protease in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2366517] [UniProtKB: Q9YQ12] | ||||||||
ChEMBL | Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay | B | 9.1 | pKi | 0.8 | nM | Ki | J Med Chem (2010) 53: 607-615 [PMID:19961222] |
ChEMBL | Inhibition of HIV1 protease using fluorogenic hexapeptide substrate (2-aminobenzoyl)Thr-Ile-Nle-(p-nitro)Phe-Gln-Arg by fluorimeter | B | 9.5 | pKi | 0.31 | nM | Ki | Medchemcomm (2011) 2: 1093-1098 |
ChEMBL | Inhibition of HIV1 protease | B | 10.01 | pKi | 0.1 | nM | Ki | Bioorg Med Chem (2008) 16: 1299-1308 [PMID:17981045] |
ChEMBL | Inhibition of HIV1 protease | B | 10.47 | pKi | 0.03 | nM | Ki | Antimicrob Agents Chemother (2007) 51: 4036-4043 [PMID:17638694] |
ChEMBL | Inhibition of HIV1 protease | B | 5.01 | pIC50 | 9850 | nM | IC50 | Bioorg Med Chem (2013) 21: 1964-1971 [PMID:23415084] |
ChEMBL | Inhibition of HIV-1 protease | B | 9.22 | pIC50 | 0.6 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 989-994 [PMID:24411125] |
ChEMBL | Inhibition of HIV1 3B protease infected in human MT4 cells assessed as protection from virus induced cytopathogenicity measured after 5 days post infection by MTT assay | B | 6.82 | pEC50 | 150 | nM | EC50 | Bioorg Med Chem Lett (2018) 28: 2379-2381 [PMID:29934245] |
Organic cation transporter 1/Solute carrier family 22 member 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5685] [GtoPdb: 1019] [UniProtKB: O15245] | ||||||||
ChEMBL | Inhibition of human OCT1-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay | B | 4.47 | pIC50 | 33900 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
Organic cation transporter 2/Solute carrier family 22 member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743122] [GtoPdb: 1020] [UniProtKB: O15244] | ||||||||
ChEMBL | Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay | B | 4.61 | pIC50 | 24800 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
CYP5A1/Thromboxane-A synthase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1835] [GtoPdb: 1353] [UniProtKB: P24557] | ||||||||
ChEMBL | DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2) | B | 7.12 | pIC50 | 76 | nM | IC50 | DrugMatrix in vitro pharmacology data |
V1A receptor/Vasopressin V1a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1889] [GtoPdb: 366] [UniProtKB: P37288] | ||||||||
ChEMBL | DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) | B | 5.3 | pKi | 4981 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) | B | 4.91 | pIC50 | 12416 | nM | IC50 | DrugMatrix in vitro pharmacology data |
CYP3A5 in Human [GtoPdb: 1338] [UniProtKB: P20815] | ||||||||
GtoPdb | - | - | 6.92 | pKi | 120 | nM | Ki | Curr Drug Metab (2005) 6: 413-54 [PMID:16248836] |
UDP glucuronosyltransferase family 1 member A1 in Human [GtoPdb: 2990] [UniProtKB: P22309] | ||||||||
GtoPdb | - | - | 5.77 | pIC50 | 1700 | nM | IC50 | Drug Metab Dispos (2011) 39: 322-9 [PMID:21030469] |
ChEMBL data shown on this page come from version 32:
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]