CSC [Ligand Id: 5609] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL26138 (8-(3-Chlorostyryl)Caffeine)
  • A1 receptor/Adenosine A1 receptor in Human [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542]
  • A1 receptor/Adenosine A1 receptor in Rat [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099]
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  • A2A receptor/Adenosine A2a receptor in Human [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
  • A2A receptor/Adenosine A2a receptor in Rat [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
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  • A2B receptor/Adenosine A2b receptor in Human [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
  • A2B receptor in Rat [GtoPdb: 20] [UniProtKB: P29276]
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  • A3 receptor/Adenosine A3 receptor in Human [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
  • A3 receptor in Rat [GtoPdb: 21] [UniProtKB: P28647]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
A1 receptor/Adenosine A1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542]
ChEMBL Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis B 5 pKi >10000 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099]
ChEMBL Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand B 4.55 pKi 28200 nM Ki J. Med. Chem. (1993) 36: 1333-1342 [PMID:8496902]
ChEMBL Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane B 4.55 pKi 28200 nM Ki J. Med. Chem. (1994) 37: 3373-3382 [PMID:7932565]
GtoPdb - - 4.55 pKi 28000 nM Ki J. Med. Chem. (1993) 36: 1333-42 [PMID:8496902]
ChEMBL Displacement of [3H]-N6-(2-phenylisopropyl)adenosine from Adenosine A1 receptor in rat cortical membranes B 4.55 pKi 28000 nM Ki Bioorg. Med. Chem. (2015) 23: 6641-6649 [PMID:26392370]
ChEMBL Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes B 4.55 pKi 28000 nM Ki J. Med. Chem. (1997) 40: 4396-4405 [PMID:9435909]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes B 4.55 pKi 28000 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis B 5 pKi >10000 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
ChEMBL Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes. B 6 pKi >1000 nM Ki J. Med. Chem. (1997) 40: 4396-4405 [PMID:9435909]
A2A receptor/Adenosine A2a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
ChEMBL Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis B 6.69 pKi 204.2 nM Ki J. Med. Chem. (2013) 56: 1247-1261 [PMID:23281824]
ChEMBL Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis B 7.42 pKi 38.1 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
ChEMBL Antagonist activity against adenosine A2 receptor F 7.44 pKi 36 nM Ki J. Med. Chem. (2008) 51: 347-372 [PMID:18181565]
A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
ChEMBL Displacement of [3H]-CGS 21680 from Adenosine A2A receptor in rat cortical membranes B 7.27 pKi 54 nM Ki Bioorg. Med. Chem. (2015) 23: 6641-6649 [PMID:26392370]
ChEMBL Antagonist activity at rat adenosine A2A receptor B 7.27 pKi 54 nM Ki Bioorg. Med. Chem. (2013) 21: 7435-7452 [PMID:24139167]
GtoPdb - - 7.27 pKi 54 nM Ki J. Med. Chem. (1993) 36: 1333-42 [PMID:8496902]
ChEMBL Binding affinity to adenosine A2A receptor in rat brain striatal membranes B 7.44 pKi 36 nM Ki J. Med. Chem. (2015) 58: 6717-6732 [PMID:25915162]
ChEMBL Binding affinity to A2A receptor in rat brain striatal membrane by radioligand displacement assay B 7.44 pKi 36 nM Ki J. Med. Chem. (2013) 56: 1247-1261 [PMID:23281824]
ChEMBL Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes. B 7.44 pKi 36 nM Ki J. Med. Chem. (1997) 40: 4396-4405 [PMID:9435909]
ChEMBL Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis B 7.55 pKi 28.1 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
ChEMBL Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane B 8.04 pKi 9.08 nM Ki J. Med. Chem. (1994) 37: 3373-3382 [PMID:7932565]
A2B receptor/Adenosine A2b receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
ChEMBL Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells B 5.09 pKi 8200 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
ChEMBL Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis B 6 pKi >1000 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
A2B receptor in Rat [GtoPdb: 20] [UniProtKB: P29276]
GtoPdb - - 5.09 pKi 8200 nM Ki Adenosine receptors: selective agonists and antagonists.. Adenosine and adenine nucleotides: from molecular biology to integrative physiology. (1995)
A3 receptor/Adenosine A3 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
ChEMBL Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis B 6 pKi >1000 nM Ki J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
A3 receptor in Rat [GtoPdb: 21] [UniProtKB: P28647]
GtoPdb - - 5 pKi >10000 nM Ki Mol. Pharmacol. (1994) 45: 1101-11 [PMID:8022403]
Monoamine oxidase A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1951] [GtoPdb: 2489] [UniProtKB: P21397]
ChEMBL Inhibition of human MAO-A B 5 pIC50 >10000 nM IC50 Bioorg. Med. Chem. (2013) 21: 7435-7452 [PMID:24139167]
Monoamine oxidase B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2039] [GtoPdb: 2490] [UniProtKB: P27338]
ChEMBL Inhibition of MAOB in human liver mitochondria B 6.63 pKi 235 nM Ki J. Med. Chem. (2013) 56: 1247-1261 [PMID:23281824]
ChEMBL Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay B 6.68 pKi 210 nM Ki Bioorg. Med. Chem. (2015) 23: 770-778 [PMID:25600407]
ChEMBL Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris B 7.07 pKi 86 nM Ki Bioorg. Med. Chem. Lett. (2009) 19: 2509-2513 [PMID:19342233]
ChEMBL Inhibition of MAO-B (unknown origin) B 7.09 pKi 80.6 nM Ki Bioorg. Med. Chem. (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Inhibition of MAOB B 7.15 pKi 70 nM Ki J. Med. Chem. (2008) 51: 347-372 [PMID:18181565]
ChEMBL Inhibition of human MAOB after 1 hr by luminescence assay B 6.23 pIC50 587.6 nM IC50 J. Med. Chem. (2013) 56: 1247-1261 [PMID:23281824]
ChEMBL Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis B 7.74 pIC50 18.1 nM IC50 J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
ChEMBL Inhibition of human MAO-B B 7.75 pIC50 17.8 nM IC50 Bioorg. Med. Chem. (2013) 21: 7435-7452 [PMID:24139167]
Monoamine oxidase B in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3050] [GtoPdb: 2490] [UniProtKB: Q8BW75]
ChEMBL Inhibition of mouse brain MAOB B 7 pKi 100 nM Ki Bioorg. Med. Chem. (2009) 17: 7523-7530 [PMID:19804982]
Monoamine oxidase B in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2993] [GtoPdb: 2490] [UniProtKB: P19643]
ChEMBL Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis B 7.41 pIC50 38.5 nM IC50 J. Med. Chem. (2013) 56: 4580-4596 [PMID:23631427]
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364]
ChEMBL Antiplasmodial activity against Plasmodium falciparum 3D7 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 Dd2 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 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 HB3 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 W2 after 72 hrs by SYBR green assay F 5 pIC50 10000 nM IC50 Nat. Chem. Biol. (2009) 5: 765-771 [PMID:19734910]

ChEMBL data shown on this page come from version 26:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]