caffeine [Ligand Id: 407] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL113 (Anhydrous caffeine, Cafcit, Caffeine, Caffeine anhydrous, Caffeine melting point standard, Caffeinum, Coffeine, Coffeinum, Durvitan, FEMA NO. 2224, Guaranine, Methyltheobromine, Nodoz, NSC-5036, Pro-plus, Synalgos, Theine, Vivarin, Yeast-vite, Zanthine)
  • acetylcholinesterase (Yt blood group)/Acetylcholinesterase in Human [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303]
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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]
  • Adenosine A2a receptor in Guinea pig [ChEMBL: CHEMBL2605] [UniProtKB: P46616]
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  • A2B receptor/Adenosine A2b receptor in Human [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
  • A2B receptor/Adenosine A2b receptor in Mouse [ChEMBL: CHEMBL2237] [GtoPdb: 20] [UniProtKB: Q60614]
  • A2B receptor/Adenosine A2b receptor in Rat [ChEMBL: CHEMBL2592] [GtoPdb: 20] [UniProtKB: P29276]
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  • A3 receptor/Adenosine A3 receptor in Human [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
  • A3 receptor/Adenosine A3 receptor in Rat [ChEMBL: CHEMBL3360] [GtoPdb: 21] [UniProtKB: P28647]
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  • butyrylcholinesterase/Butyrylcholinesterase in Human [ChEMBL: CHEMBL1914] [GtoPdb: 2471] [UniProtKB: P06276]
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  • Glycogen phosphorylase, muscle form in Rabbit [ChEMBL: CHEMBL4696] [UniProtKB: P00489]
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  • TLX/Nuclear receptor subfamily 2 group E member 1 in Human [ChEMBL: CHEMBL1961788] [GtoPdb: 615] [UniProtKB: Q9Y466]
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  • Palmitoleoyl-protein carboxylesterase NOTUM in Human [ChEMBL: CHEMBL3714531] [UniProtKB: Q6P988]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta/PI3-kinase p110-delta subunit in Human [ChEMBL: CHEMBL3130] [GtoPdb: 2155] [UniProtKB: O00329]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
acetylcholinesterase (Yt blood group)/Acetylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303]
ChEMBL Inhibition of Acetylcholinesterase (unknown origin) B 5.1 pIC50 7943.28 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human AChE using acetylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's method B 5.14 pIC50 7250 nM IC50 Bioorg Med Chem Lett (2013) 23: 4336-4341 [PMID:23791077]
A1 receptor/Adenosine A1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542]
ChEMBL Dissociation constant against Adenosine A1 receptor B 4.35 pKd 45000 nM Kd J Med Chem (2005) 48: 2026-2035 [PMID:15771445]
ChEMBL Inhibition of human A1 adenosine receptor B 4.3 pKi 50118.72 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells B 4.31 pKi 49000 nM Ki Bioorg Med Chem (2008) 16: 3825-3830 [PMID:18262425]
ChEMBL Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting B 4.31 pKi 49000 nM Ki Bioorg Med Chem (2009) 17: 4280-4284 [PMID:19481943]
ChEMBL Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells B 4.31 pKi 49000 nM Ki Bioorg Med Chem (2007) 15: 3235-3240 [PMID:17350268]
ChEMBL Binding affinity to human adenosine A1 receptor B 4.35 pKi 44900 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells B 4.35 pKi 44900 nM Ki Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606]
ChEMBL Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells B 4.35 pKi 44900 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Displacement of [3H]CCPA from human A1 receptor B 4.35 pKi 44900 nM Ki Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
ChEMBL Inhibition of human recombinant adenosine A1 receptor B 4.35 pKi 44900 nM Ki J Med Chem (2014) 57: 3623-3650 [PMID:24164628]
ChEMBL Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells B 4.35 pKi 44900 nM Ki Eur J Med Chem (2011) 46: 3590-3607 [PMID:21664729]
ChEMBL Antagonist activity at human adenosine A1 receptor assessed as cAMP level by cell based assay F 4.36 pKi 44000 nM Ki Bioorg Med Chem Lett (2013) 23: 3427-3433 [PMID:23602401]
ChEMBL Binding affinity to adenosine A1 receptor B 4.54 pKi 29000 nM Ki J Nat Prod (2000) 63: 315-317 [PMID:10757709]
GtoPdb - - 4.97 pKi 10700 nM Ki Neurosci Lett (1993) 150: 191-4 [PMID:8469419];
J Pharmacol Exp Ther (2004) 308: 358-66 [PMID:14563788];
Drug Dev Res (1999) : 45-53
ChEMBL Binding affinity to human adenosine A1 receptor by radioligand displacement assay B 4.97 pKi 10700 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay B 4.97 pKi 10700 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Antagonist activity at adenosine A1 receptor (unknown origin) F 4.97 pKi 10700 nM Ki Eur J Med Chem (2022) 227: 113907-113907 [PMID:34695776]
ChEMBL Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by liquid scintillation counting method B 5 pKi >10000 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
ChEMBL Inhibition of human A1 adenosine receptor B 4.97 pIC50 10700 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
Adenosine A1 receptor in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4975] [UniProtKB: P28190]
ChEMBL Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane B 4.54 pKi 29000 nM Ki J Med Chem (1994) 37: 2970-2975 [PMID:8071944]
A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099]
ChEMBL Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane B 4.23 pKi 59000 nM Ki J Med Chem (1989) 32: 1231-1237 [PMID:2724296]
ChEMBL Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes B 4.26 pKi 55000 nM Ki J Med Chem (1985) 28: 487-492 [PMID:2984420]
ChEMBL Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand B 4.26 pKi 55000 nM Ki J Med Chem (1990) 33: 2818-2821 [PMID:2213834]
ChEMBL Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes B 4.26 pKi 55000 nM Ki J Med Chem (1986) 29: 1305-1308 [PMID:3806581]
ChEMBL Binding affinity to Adenosine A1 receptor in rat brain tissue by radioligand displacement assay B 4.26 pKi 55000 nM Ki Bioorg Med Chem (2015) 23: 6641-6649 [PMID:26392370]
ChEMBL Displacement of N6-[3H]cyclohexyladenosine from adenosine receptor A1 in rat cerebral cortical membrane B 4.26 pKi 55000 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Displacement of [3H]cyclohexyladenosine from adenosine receptor A1 in rat cerebral cortical membranes B 4.26 pKi 55000 nM Ki Bioorg Med Chem Lett (2016) 26: 5951-5955 [PMID:27836398]
ChEMBL Inhibition of (R)-N6-([3H]-phenylisopropyl) adenosine binding to adenosine A1 receptor from rat cortical membranes B 4.36 pKi 44000 nM Ki J Med Chem (1992) 35: 2342-2345 [PMID:1613758]
ChEMBL Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes B 4.36 pKi 44000 nM Ki J Med Chem (1989) 32: 1231-1237 [PMID:2724296]
ChEMBL Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane B 4.36 pKi 43900 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes B 4.39 pKi 41000 nM Ki J Med Chem (1997) 40: 4396-4405 [PMID:9435909]
ChEMBL Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine B 4.39 pKi 41000 nM Ki J Med Chem (1994) 37: 1526-1534 [PMID:8182711]
ChEMBL Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane B 4.39 pKi 41000 nM Ki J Med Chem (2002) 45: 3440-3450 [PMID:12139454]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane B 4.39 pKi 41000 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex B 4.39 pKi 41000 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Binding affinity to rat adenosine A1 receptor B 4.39 pKi 41000 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Displacement of [3H]R-PIA from adenosine receptor A1 in rat brain cerebral cortical membranes B 4.39 pKi 41000 nM Ki Bioorg Med Chem Lett (2016) 26: 5951-5955 [PMID:27836398]
ChEMBL Displacement of [3H]R-PIA from adenosine receptor A1 in rat brain cortical membrane B 4.39 pKi 41000 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Displacement of [3H]CCPA from rat A1 receptor B 4.39 pKi 41000 nM Ki Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes B 4.39 pKi 41000 nM Ki Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606]
ChEMBL Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay B 4.39 pKi 41000 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
GtoPdb - - 4.39 pKi 41000 nM Ki J Med Chem (1994) 37: 1526-34 [PMID:8182711];
Pharmacology (1991) 42: 309-21 [PMID:1658821]
ChEMBL Displacement of [3H]MSX from rat A1 receptor B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
ChEMBL Binding affinity against adenosine A1 receptor using N6-[3H]-cyclohexyladenosinene in rat whole brain membranes B 4.54 pKi 29100 nM Ki J Med Chem (1992) 35: 924-930 [PMID:1548682]
ChEMBL Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand B 4.54 pKi 29100 nM Ki J Med Chem (1993) 36: 2508-2518 [PMID:8355252]
ChEMBL Inhibition of N6-[3H]cyclohexyladenosine binding to adenosine A1 receptor from whole brain membranes B 4.54 pKi 29100 nM Ki J Med Chem (1992) 35: 2342-2345 [PMID:1613758]
ChEMBL Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand B 4.54 pKi 29000 nM Ki J Med Chem (1993) 36: 2639-2644 [PMID:8410976]
ChEMBL Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand B 4.54 pKi 29000 nM Ki J Med Chem (1992) 35: 407-422 [PMID:1738138]
ChEMBL Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane B 4.54 pKi 29000 nM Ki J Med Chem (1994) 37: 3373-3382 [PMID:7932565]
ChEMBL Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand B 4.54 pKi 29000 nM Ki J Med Chem (1989) 32: 2247-2254 [PMID:2795597]
ChEMBL Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes. B 4.59 pKi 26000 nM Ki J Med Chem (1997) 40: 4396-4405 [PMID:9435909]
ChEMBL Displacement of [3H]CHA from adenosine receptor A1 in rat brain cortical membrane B 4.59 pKi 26000 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane by liquid scintillation counting B 4.63 pKi 23500 nM Ki J Nat Prod (2002) 65: 1479-1485 [PMID:12398547]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane B 4.73 pKi 18800 nM Ki Bioorg Med Chem (2007) 15: 6956-6974 [PMID:17827019]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane B 4.73 pKi 18800 nM Ki Bioorg Med Chem (2007) 15: 5003-5017 [PMID:17499511]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane B 4.73 pKi 18800 nM Ki Eur J Med Chem (2011) 46: 3590-3607 [PMID:21664729]
ChEMBL Displacement of [3H]CHA from adenosine A1 receptor in rat brain cortical membrane B 4.77 pKi 17000 nM Ki J Nat Prod (1998) 61: 301-305 [PMID:9514015]
ChEMBL Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting method B 5 pKi >10000 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
Adenosine A1 receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2304404] [UniProtKB: P47745]
ChEMBL Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand B 4 pKi 100000 nM Ki J Med Chem (1992) 35: 3066-3075 [PMID:1501234]
ChEMBL Inhibition of [3H]cyclohexyladenosine binding to guinea pig forebrain membranes Adenosine A1 receptor B 4 pKi >100000 nM Ki J Med Chem (1991) 34: 466-469 [PMID:1992150]
ChEMBL Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement. B 4 pKi 100000 nM Ki J Med Chem (1993) 36: 2508-2518 [PMID:8355252]
ChEMBL Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes B 4 pKi 100000 nM Ki J Med Chem (1992) 35: 924-930 [PMID:1548682]
ChEMBL Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand. B 4 pKi 100000 nM Ki J Med Chem (1992) 35: 2342-2345 [PMID:1613758]
A2A receptor/Adenosine A2a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
ChEMBL Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method B 4.6 pKd 25118.86 nM Kd J Med Chem (2011) 54: 4312-4323 [PMID:21661720]
ChEMBL Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay B 5.26 pKd 5510 nM Kd ACS Med Chem Lett (2022) 13: 1172-1181 [PMID:35859869]
ChEMBL Inhibition of human A2a adenosine receptor B 4.3 pKi 50118.72 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane B 4.32 pKi 48000 nM Ki J Med Chem (1994) 37: 2970-2975 [PMID:8071944]
ChEMBL Binding affinity to human adenosine A2A receptor by radioligand displacement assay B 4.63 pKi 23400 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]MSX from human A2A receptor B 4.63 pKi 23400 nM Ki Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
ChEMBL Antagonist activity at adenosine A2A receptor (unknown origin) F 4.63 pKi 23400 nM Ki Eur J Med Chem (2022) 227: 113907-113907 [PMID:34695776]
ChEMBL Antagonist activity at human adenosine 2A receptor B 4.63 pKi 23400 nM Ki J Med Chem (2020) 63: 12196-12212 [PMID:32667814]
ChEMBL Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells B 4.63 pKi 23400 nM Ki Eur J Med Chem (2011) 46: 3590-3607 [PMID:21664729]
ChEMBL Antagonist activity at human adenosine A2A receptor assessed as cAMP level by cell based assay F 4.63 pKi 23400 nM Ki Bioorg Med Chem Lett (2013) 23: 3427-3433 [PMID:23602401]
ChEMBL Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay B 4.63 pKi 23400 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells B 4.63 pKi 23400 nM Ki Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606]
ChEMBL Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells B 4.63 pKi 23400 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Binding affinity to human adenosine A2A receptor B 4.63 pKi 23400 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Inhibition of human recombinant adenosine receptor A2a F 4.63 pKi 23400 nM Ki J Med Chem (2014) 57: 3623-3650 [PMID:24164628]
ChEMBL Displacement of [3H]DPCPX from recombinant human adenosine A2A receptor B 4.63 pKi 23400 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
ChEMBL Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells B 4.74 pKi 18100 nM Ki Bioorg Med Chem (2007) 15: 3235-3240 [PMID:17350268]
ChEMBL Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting B 4.74 pKi 18100 nM Ki Bioorg Med Chem (2009) 17: 4280-4284 [PMID:19481943]
ChEMBL Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells B 4.74 pKi 18100 nM Ki Bioorg Med Chem (2008) 16: 3825-3830 [PMID:18262425]
ChEMBL DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) B 4.94 pKi 11493 nM Ki DrugMatrix in vitro pharmacology data
ChEMBL Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis B 5.02 pKi 9560 nM Ki Bioorg Med Chem Lett (2013) 23: 26-36 [PMID:23200243]
ChEMBL Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method B 5.3 pKi 5011.87 nM Ki J Med Chem (2011) 54: 4312-4323 [PMID:21661720]
GtoPdb - - 5.6 pKi - - - Biochem Pharmacol (1999) 57: 65-75 [PMID:9920286];
J Pharmacol Exp Ther (2004) 308: 358-66 [PMID:14563788];
Drug Dev Res (1999) : 45-53
ChEMBL Competitive binding affinity to human adenosine A2A receptor expressed in HEK293 cells after 60 mins by fluorescence polarization assay in presence of MRS5346 B 5.61 pKi 2480 nM Ki Bioorg Med Chem Lett (2013) 23: 26-36 [PMID:23200243]
ChEMBL DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) B 4.69 pIC50 20472 nM IC50 DrugMatrix in vitro pharmacology data
ChEMBL Inhibition of human A2a adenosine receptor B 5.02 pIC50 9600 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
ChEMBL Binding affinity to Adenosine A2A receptor in rat brain tissue by radioligand displacement assay B 4.3 pKi 50000 nM Ki Bioorg Med Chem (2015) 23: 6641-6649 [PMID:26392370]
ChEMBL Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane B 4.32 pKi 48000 nM Ki J Med Chem (1994) 37: 3373-3382 [PMID:7932565]
ChEMBL Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane B 4.33 pKi 47200 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay B 4.35 pKi 45000 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane B 4.37 pKi 43000 nM Ki J Med Chem (2002) 45: 3440-3450 [PMID:12139454]
ChEMBL Displacement of [3H]NECA from adenosine receptor A2a in rat brain striatal membrane B 4.37 pKi 43000 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Displacement of [3H]NECA from adenosine receptor A2A in rat striatal membranes B 4.37 pKi 43000 nM Ki Bioorg Med Chem Lett (2016) 26: 5951-5955 [PMID:27836398]
ChEMBL Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane B 4.48 pKi 32800 nM Ki Eur J Med Chem (2011) 46: 3590-3607 [PMID:21664729]
ChEMBL Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2007) 15: 6956-6974 [PMID:17827019]
ChEMBL Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2007) 15: 5003-5017 [PMID:17499511]
ChEMBL Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
ChEMBL Displacement of [3H]CCPA from rat adenosine A2a receptor B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606]
ChEMBL Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Binding affinity to rat adenosine A2A receptor B 4.49 pKi 32500 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Displacement of [3H]MSX-2 from A2A receptor in rat brain striatal membrane by liquid scintillation counting B 4.49 pKi 32500 nM Ki J Nat Prod (2002) 65: 1479-1485 [PMID:12398547]
GtoPdb - - 4.49 pKi 32500 nM Ki Drug Dev Res (1999) : 45-53;
Pharmacology (1991) 42: 309-21 [PMID:1658821];
Eur J Pharm Sci (2000) 10: 259-65 [PMID:10838015]
ChEMBL Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method B 4.54 pKi 28700 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
ChEMBL Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680 B 4.64 pKi 23000 nM Ki J Med Chem (1993) 36: 2639-2644 [PMID:8410976]
ChEMBL Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes. B 4.66 pKi 22000 nM Ki J Med Chem (1997) 40: 4396-4405 [PMID:9435909]
ChEMBL Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting B 4.66 pKi 22000 nM Ki Bioorg Med Chem (2008) 16: 8676-8684 [PMID:18723354]
ChEMBL Displacement of [3H]CGS21680 from adenosine receptor A2a in rat brain striatal membrane B 4.66 pKi 22000 nM Ki Eur J Med Chem (2017) 125: 652-656 [PMID:27721150]
ChEMBL Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes B 4.8 pKi 16000 nM Ki J Med Chem (1997) 40: 4396-4405 [PMID:9435909]
ChEMBL Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane B 5.03 pKi 9400 nM Ki J Nat Prod (1998) 61: 301-305 [PMID:9514015]
Adenosine A2a receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2605] [UniProtKB: P46616]
ChEMBL Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain B 4.1 pKi 80000 nM Ki J Med Chem (1982) 25: 197-207 [PMID:6279840]
ChEMBL Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices. F 4.3 pKi 50000 nM Ki J Med Chem (1986) 29: 1305-1308 [PMID:3806581]
ChEMBL Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor) F 4.3 pKi 50000 nM Ki J Med Chem (1985) 28: 487-492 [PMID:2984420]
ChEMBL Antagonist activity at adenosine receptor A2A in [3H]-adenine-labeled guinea pig cerebral cortical slices assessed as inhibition of 2-chloroadenosine-mediated [3H]cAMP accumulation F 4.3 pKi 50000 nM Ki Bioorg Med Chem Lett (2016) 26: 5951-5955 [PMID:27836398]
A2B receptor/Adenosine A2b receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
ChEMBL Binding affinity to human adenosine A2B receptor by radioligand displacement assay B 4.47 pKi 33800 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells B 4.47 pKi 33800 nM Ki J Med Chem (2009) 52: 3994-4006 [PMID:19569717]
ChEMBL Antagonist activity at adenosine A2B receptor (unknown origin) F 4.47 pKi 33800 nM Ki Eur J Med Chem (2022) 227: 113907-113907 [PMID:34695776]
ChEMBL Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cells B 4.47 pKi 33800 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
ChEMBL Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay B 4.47 pKi 33800 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells B 4.47 pKi 33800 nM Ki Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606]
ChEMBL Displacement of [3H]PSB-603 from human adenosine A2B receptor B 4.47 pKi 33800 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Binding affinity to human adenosine A2B receptor B 4.47 pKi 33800 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane B 4.47 pKi 33800 nM Ki Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
ChEMBL Displacement of [125I]-ABOPX from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 3 hrs B 4.47 pKi 33800 nM Ki J Med Chem (2016) 59: 1967-1983 [PMID:26824742]
ChEMBL Inhibition of human A2b adenosine receptor B 4.5 pKi 31622.78 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human A2b adenosine receptor assessed as inhibition constant B 4.5 pKi 31622.78 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human adenosine 2B receptor B 4.69 pKi 20500 nM Ki J Med Chem (2020) 63: 12196-12212 [PMID:32667814]
ChEMBL Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells B 4.69 pKi 20500 nM Ki Eur J Med Chem (2011) 46: 3590-3607 [PMID:21664729]
ChEMBL Inhibition of human recombinant adenosine receptor A2b B 4.69 pKi 20500 nM Ki J Med Chem (2014) 57: 3623-3650 [PMID:24164628]
GtoPdb - - 4.98 pKi 10400 nM Ki J Med Chem (2009) 52: 3994-4006 [PMID:19569717];
J Med Chem (2002) 45: 2131-8 [PMID:12014951];
Purinergic Signal (2006) 2: 559-71 [PMID:18404493]
ChEMBL Displacement of [125I]I-ABOPX from human recombinant adenosine A2B receptor expressed in HEK293 cells B 4.98 pKi 10400 nM Ki J Med Chem (2009) 52: 3994-4006 [PMID:19569717]
ChEMBL Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand B 4.98 pKi 10400 nM Ki J Med Chem (2002) 45: 2131-2138 [PMID:12014951]
ChEMBL Antagonist activity against human adenosine A2B receptor F 4.98 pKi 10400 nM Ki Eur J Med Chem (2010) 45: 3459-3471 [PMID:20537438]
ChEMBL Inhibition of human A2B adenosine receptor B 5 pKi 10000 nM Ki Eur J Med Chem (2019) 163: 763-778 [PMID:30576906]
ChEMBL Inhibition of human A2b adenosine receptor B 4.98 pIC50 10400 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
A2B receptor/Adenosine A2b receptor in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2237] [GtoPdb: 20] [UniProtKB: Q60614]
ChEMBL Displacement of [3H]PSB-603 from recombinant mouse adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method B 4.64 pKi 23000 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
GtoPdb - - 4.89 pKi 13000 nM Ki Biochem Pharmacol (1994) 47: 801-14 [PMID:8135856]
A2B receptor/Adenosine A2b receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2592] [GtoPdb: 20] [UniProtKB: P29276]
GtoPdb - - 4.52 pKi 30000 nM Ki Biochem Pharmacol (1994) 47: 801-14 [PMID:8135856]
ChEMBL Displacement of [3H]PSB-603 from recombinant rat adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method B 4.52 pKi 30000 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
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 B 4 pKi >100000 nM Ki Eur J Med Chem (2011) 46: 3590-3607 [PMID:21664729]
ChEMBL Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells B 4 pKi >100000 nM Ki Bioorg Med Chem (2008) 16: 3825-3830 [PMID:18262425]
ChEMBL Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells B 4 pKi >100000 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
ChEMBL Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor B 4.88 pKi >13300 nM Ki J Med Chem (2018) 61: 4301-4316 [PMID:29681156]
ChEMBL Binding affinity to human adenosine A3 receptor by radioligand displacement assay B 4.88 pKi 13300 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane B 4.88 pKi 13300 nM Ki Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
ChEMBL Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells B 4.88 pKi 13300 nM Ki Bioorg Med Chem (2019) 27: 1195-1210 [PMID:30808606]
ChEMBL Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay B 4.88 pKi 13300 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Antagonist activity at adenosine A3 receptor (unknown origin) F 4.88 pKi 13300 nM Ki Eur J Med Chem (2022) 227: 113907-113907 [PMID:34695776]
ChEMBL Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand B 4.88 pKi 13300 nM Ki J Med Chem (2002) 45: 3440-3450 [PMID:12139454]
ChEMBL Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells B 4.88 pKi 13300 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
ChEMBL Binding affinity to human adenosine A3 receptor B 4.88 pKi 13300 nM Ki Bioorg Med Chem (2013) 21: 7435-7452 [PMID:24139167]
GtoPdb - - 4.88 pKi 13300 nM Ki Drug Dev Res (1999) : 45-53
ChEMBL Inhibition of human A3 adenosine receptor B 4.9 pKi 12589.25 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human A3 adenosine receptor B 4.88 pIC50 13300 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
A3 receptor/Adenosine A3 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3360] [GtoPdb: 21] [UniProtKB: P28647]
GtoPdb - - 4 pKi >100000 nM Ki J Med Chem (2009) 52: 3994-4006 [PMID:19569717]
ChEMBL Inhibition of rat recombinant adenosine A3 receptor B 4 pKi >100000 nM Ki J Med Chem (2014) 57: 3623-3650 [PMID:24164628]
ChEMBL Displacement of [3H]NECA from rat adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay B 4 pKi >100000 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
butyrylcholinesterase/Butyrylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1914] [GtoPdb: 2471] [UniProtKB: P06276]
ChEMBL Inhibition of butyrylcholinesterase (unknown origin) B 4 pIC50 >100000 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's method B 4.3 pIC50 >50000 nM IC50 Bioorg Med Chem Lett (2013) 23: 4336-4341 [PMID:23791077]
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 Inhibition of GABAA receptors (unknown origin) B 4 pKi >100000 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
Glycogen phosphorylase, muscle form in Rabbit (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4696] [UniProtKB: P00489]
ChEMBL Binding affinity to rabbit muscular GPa,b by NMR binding assay B 4 pIC50 100000 nM IC50 J Med Chem (2012) 55: 1287-1295 [PMID:22229710]
ChEMBL Inhibition of rabbit muscle glycogen phosphorylase a assessed as glycogen synthesis B 4.08 pIC50 83100 nM IC50 J Nat Prod (2008) 71: 1877-1880 [PMID:18847277]
ChEMBL Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins B 4.12 pIC50 75300 nM IC50 J Nat Prod (2009) 72: 1414-1418 [PMID:19642687]
ChEMBL Inhibition of rabbit muscle glycogen phosphorylase a B 4.12 pIC50 75300 nM IC50 Bioorg Med Chem Lett (2011) 21: 338-341 [PMID:21123066]
ChEMBL Inhibition of rabbit muscle glycogen phosphorylase a assessed as release of phosphate from glucose-1-phosphate after 25 mins using malachite green staining B 4.12 pIC50 75300 nM IC50 Bioorg Med Chem Lett (2012) 22: 1036-1039 [PMID:22204907]
ChEMBL Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins B 4.13 pIC50 74900 nM IC50 Bioorg Med Chem Lett (2009) 19: 6966-6969 [PMID:19889536]
Guanine deaminase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3129] [UniProtKB: Q9Y2T3]
ChEMBL Inhibition of GDA by colorimetric assay B 4.99 pKi 10200 nM Ki Bioorg Med Chem (2010) 18: 6748-6755 [PMID:20716488]
ChEMBL Inhibition of guanine deaminase (unknown origin) B 5 pKi 10000 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Inhibition of human ERG B 5.31 pIC50 5.31 - pIC50 Eur J Med Chem (2011) 46: 618-630 [PMID:21185626]
Monoamine oxidase A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1951] [GtoPdb: 2489] [UniProtKB: P21397]
ChEMBL Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay B 4.3 pIC50 >50000 nM IC50 Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
Monoamine oxidase B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2039] [GtoPdb: 2490] [UniProtKB: P27338]
ChEMBL Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay B 4.3 pIC50 >50000 nM IC50 Bioorg Med Chem (2016) 24: 5462-5480 [PMID:27658798]
TLX/Nuclear receptor subfamily 2 group E member 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1961788] [GtoPdb: 615] [UniProtKB: Q9Y466]
ChEMBL Inhibition of tlx (unknown origin) B 5.1 pIC50 7943.28 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
Palmitoleoyl-protein carboxylesterase NOTUM in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3714531] [UniProtKB: Q6P988]
ChEMBL Binding affinity to human Notum (S81 to T451 residues) Cys330Ser mutant expressed in human HEK293T cells by SPR analysis B 4.07 pKd 85000 nM Kd J Med Chem (2021) 64: 4289-4311 [PMID:33783220]
ChEMBL Inhibition of notum (unknown origin) B 4 pIC50 100000 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human notum using OTPS as substrate incubated for 16 hrs by fluorescent based assay B 4.72 pIC50 19000 nM IC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human Notum (81 to T451 residues) Cys330Ser mutant using OPTS substrate incubated for 16 hrs by fluorescence based assay B 4.73 pIC50 18600 nM IC50 J Med Chem (2021) 64: 4289-4311 [PMID:33783220]
ChEMBL Inhibition of human notum transfected with HEK293 cell incubated for 16 hrs by luciferase assay B 4.34 pEC50 46000 nM EC50 J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant in human HEK293 cells expressing Renilla and STF reporter gene and measured after 24 hrs in presence of mouse L-Wnt3a cells by Dual-Glo luciferase reporter assay B 4.34 pEC50 45800 nM EC50 J Med Chem (2021) 64: 4289-4311 [PMID:33783220]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta/PI3-kinase p110-delta subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3130] [GtoPdb: 2155] [UniProtKB: O00329]
ChEMBL Inhibition of PI3Kdelta (unknown origin) B 4.12 pIC50 75000 nM IC50 Medchemcomm (2012) 3: 1337-1355

ChEMBL data shown on this page come from version 34:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
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]