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ChEMBL ligand: CHEMBL506 (Primaquine, SN-13272, WR-2975, NSC-27296) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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Chloroquine resistance transporter in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1795182] [UniProtKB: Q9N623] | ||||||||
ChEMBL | Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocytes plasma membrane assessed as reduction of [3H]-chloroquine transportation after 1 to 2 hrs | B | 4.17 | pIC50 | 68000 | nM | IC50 | ACS Med. Chem. Lett. (2014) 5: 576-581 [PMID:24900883] |
CYP1A2/Cytochrome P450 1A2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3356] [GtoPdb: 1319] [UniProtKB: P05177] | ||||||||
ChEMBL | DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | B | 6.74 | pIC50 | 182.4 | nM | IC50 | DrugMatrix in vitro pharmacology data |
Monoamine oxidase A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1951] [GtoPdb: 2489] [UniProtKB: P21397] | ||||||||
ChEMBL | Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay | B | 4.12 | pIC50 | 75700 | nM | IC50 | Bioorg. Med. Chem. Lett. (2012) 22: 1701-1704 [PMID:22264472] |
Monoamine oxidase B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2039] [GtoPdb: 2490] [UniProtKB: P27338] | ||||||||
ChEMBL | Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay | B | 4.02 | pIC50 | 94500 | nM | IC50 | Bioorg. Med. Chem. Lett. (2012) 22: 1701-1704 [PMID:22264472] |
Plasmodium berghei (target type: ORGANISM) [ChEMBL: CHEMBL612653] | ||||||||
ChEMBL | Antiplasmodial activity against liver stage chloroquine-susceptible Plasmodium berghei 1052 C11 infected in HepG2 cells after 44 hrs by TopCount microplate luminescence assay | F | 4.76 | pIC50 | 17200 | nM | IC50 | Bioorg Med Chem Lett (2017) 27: 4597-4600 [PMID:28939120] |
ChEMBL | Antimalarial activity against liver stages of Plasmodium berghei | F | 4.89 | pIC50 | 13000 | nM | IC50 | J. Med. Chem. (2012) 55: 995-1012 [PMID:22122518] |
ChEMBL | Antiplasmodial activity against liver stage Plasmodium berghei infected in Huh7 cells assessed as inhibition of parasite infection incubated for 1 hr prior to infection measured at 24 hrs by luciferase reporter gene assay | F | 5.02 | pIC50 | 9500 | nM | IC50 | Bioorg. Med. Chem. (2016) 24: 1786-1792 [PMID:26968650] |
ChEMBL | Antiplasmodial activity against liver-stage of Plasmodium berghei expressing firefly luciferase infected in human Huh-7 cells after 48 hrs by bioluminescence assay | F | 5.07 | pIC50 | 8428 | nM | IC50 | Eur. J. Med. Chem. (2015) 101: 266-273 [PMID:26142491] |
ChEMBL | Antimalarial activity against GFP-fused Plasmodium berghei ANKA liver stage infected in HuH7 cells pretreated for 1 hr followed by parasite infection after 48 hrs by luciferase reporter gene assay | F | 5.07 | pIC50 | 8420 | nM | IC50 | J Med Chem (2017) 60: 1432-1448 [PMID:28094524] |
ChEMBL | Antiplasmodial activity against liver stage of Plasmodium berghei expressing GFP-Luc infected in HuH7 cells incubated at 1 hr prior to infection followed by compound replenisment at 24 hrs post-infection measured after 48 hrs by Alamar blue assay | F | 5.1 | pIC50 | 8000 | nM | IC50 | Bioorg. Med. Chem. Lett. (2013) 23: 610-613 [PMID:23290049] |
ChEMBL | Antiplasmodial activity against liver stage of Plasmodium berghei expressing GFP infected in human Huh7 cells by luminescence assay | F | 5.12 | pIC50 | 7500 | nM | IC50 | J. Nat. Prod. (2013) 76: 1064-1070 [PMID:23806111] |
ChEMBL | Antiplasmodial activity against liver stage of Plasmodium berghei infected in human HuH7 cells assessed as parasite growth inhibition incubated for 1 hr prior to parasite infection measured after 48 hrs | F | 5.12 | pIC50 | 7500 | nM | IC50 | J. Med. Chem. (2013) 56: 7679-7690 [PMID:24020770] |
ChEMBL | Antiplasmodial activity against liver sporozoite stage of Plasmodium berghei expressing luciferase and GFP infected in human HuH7 cells assessed as inhibition of parasite development incubated for 1 hr prior to parasite infection measured after 48 hrs by Alamar blue assay | F | 5.12 | pIC50 | 7500 | nM | IC50 | Eur. J. Med. Chem. (2013) 69: 872-880 [PMID:24125849] |
ChEMBL | Antimalarial activity against liver stage of Plasmodium berghei infected in human Huh7 cells after 48 hrs by luciferase assay | F | 5.12 | pIC50 | 7500 | nM | IC50 | ACS Med. Chem. Lett. (2014) 5: 108-112 [PMID:24900781] |
ChEMBL | Antiplasmodial activity against liver stage of Plasmodium berghei sporozoites expressing firefly luciferase infected in human Huh7 cells assessed as inhibition of parasite development treated 1 hr prior to infection followed by compound replenisment at 24 hrs post-infection measured 48 hrs after infection by bioluminescence analysis | F | 5.12 | pIC50 | 7500 | nM | IC50 | MedChemComm (2012) 3: 1170-1172 |
ChEMBL | Antimalarial activity against Plasmodium berghei infected in human HuH7 cells assessed as inhibition of liver cell infection | F | 5.12 | pIC50 | 7500 | nM | IC50 | Bioorg. Med. Chem. (2015) 23: 5098-5119 [PMID:25593097] |
ChEMBL | Antiplasmodial activity against liver stage Plasmodium berghei infected in human HuH7 cells co-expressing GFP-Luccon treated for 1 hr prior to infection followed by 24 hrs after compound washout measured after 48 hrs post-infection by Alamar Blue assay | F | 5.12 | pIC50 | 7500 | nM | IC50 | J. Med. Chem. (2013) 56: 4811-4815 [PMID:23701465] |
ChEMBL | Antiplasmodial activity against liver stage of Plasmodium berghei ANKA infected in human HepG2 cells | F | 5.12 | pIC50 | 7500 | nM | IC50 | J. Nat. Prod. (2013) 76: 1064-1070 [PMID:23806111] |
ChEMBL | Antiplasmodial activity against Plasmodium berghei liver stage form transfected in human Huh-7 cells assessed as cell viability after 48 hrs by luciferase reporter gene assay | F | 5.12 | pIC50 | 7500 | nM | IC50 | J. Med. Chem. (2013) 56: 556-567 [PMID:23273038] |
ChEMBL | Antiplasmodial activity against GFP-harboring Plasmodium berghei sporozoites infected in human HepG2 cells assessed as reduction in parasite growth treated every 24 hrs by DAPI staining-based fluorescence microscopic analysis | F | 5.44 | pIC50 | 3650 | nM | IC50 | Eur J Med Chem (2018) 158: 68-81 [PMID:30199706] |
ChEMBL | Antiplasmodial activity against GFP-fused Plasmodium berghei sporozoites infected in human HepG2A16 cells treated simultaneously with infection by fluorescence microscopic analysis | F | 5.44 | pIC50 | 3650 | nM | IC50 | Eur J Med Chem (2018) 152: 489-514 [PMID:29754074] |
ChEMBL | Antiplasmodial activity against liver-stage GFP expressing Plasmodium berghei sporozoites infected in human HuH7 cells assessed as inhibition of parasite schizonts development after 48 hrs by FACS analysis | F | 5.7 | pIC50 | 2000 | nM | IC50 | J. Med. Chem. (2009) 52: 7800-7807 [PMID:19799426] |
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
ChEMBL | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 | F | 5 | pIC50 | >10000 | nM | IC50 | Bioorg. Med. Chem. Lett. (2007) 17: 6101-6106 [PMID:17900897] |
ChEMBL | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in human red blood cells assessed as reduction in parasite growth after 48 hrs by Hoechst 33342 staining based flow cytometric analysis | F | 5.01 | pIC50 | 9860 | nM | IC50 | Eur J Med Chem (2018) 158: 68-81 [PMID:30199706] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 gametocytes after 48 hrs by microscopy | F | 5.02 | pIC50 | 9650 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 4666-4669 [PMID:18653332] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 after 48 hrs by [3H]hypoxanthine uptake | F | 5.11 | pIC50 | 7700 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 4666-4669 [PMID:18653332] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcM29 after 48 hrs by [3H]hypoxanthine uptake | F | 5.14 | pIC50 | 7250 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 4666-4669 [PMID:18653332] |
ChEMBL | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum F32 after 48 hrs | F | 5.17 | pIC50 | 6830 | nM | IC50 | Eur. J. Med. Chem. (2010) 45: 2854-2859 [PMID:20362359] |
ChEMBL | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum F32 after 48 hrs by [3H]hypoxanthine uptake | F | 5.17 | pIC50 | 6830 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 4666-4669 [PMID:18653332] |
ChEMBL | Antimalarial activity against asexual stage of Plasmodium falciparum 3D7 after 72 hrs by image-based HTS assay | F | 5.22 | pIC50 | 6090 | nM | IC50 | J. Med. Chem. (2013) 56: 7727-7740 [PMID:23927763] |
ChEMBL | Antimalarial activity against early (1 to 3) gametocytic stage of Plasmodium falciparum after 72 hrs by image-based HTS assay | F | 5.23 | pIC50 | 5860 | nM | IC50 | J. Med. Chem. (2013) 56: 7727-7740 [PMID:23927763] |
ChEMBL | Antimalarial activity against asexual blood stage of chloroquine-susceptible Plasmodium falciparum 3D7 infected in human erythrocytes by [3H]-Hypoxanthine uptake assay | F | 5.24 | pIC50 | 5770 | nM | IC50 | Bioorg Med Chem Lett (2017) 27: 4597-4600 [PMID:28939120] |
ChEMBL | Antimalarial activity against asexual blood stage of chloroquine-susceptible Plasmodium falciparum D6 infected in human erythrocytes by [3H]-Hypoxanthine uptake assay | F | 5.29 | pIC50 | 5160 | nM | IC50 | Bioorg Med Chem Lett (2017) 27: 4597-4600 [PMID:28939120] |
ChEMBL | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 gametocytes (stage 2 & 3) | F | 5.34 | pIC50 | 4580 | nM | IC50 | Antimicrob. Agents Chemother. (2007) 51: 1463-1472 [PMID:17242150] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 | F | 5.48 | pIC50 | 3340 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 485-488 [PMID:18077165] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 | F | 5.48 | pIC50 | 3300 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 4150-4153 [PMID:18539459] |
ChEMBL | Antimalarial activity against chloroquine-resistant erythrocyte stage of Plasmodium falciparum W2 after 48 hrs | F | 5.48 | pIC50 | 3300 | nM | IC50 | ACS Med. Chem. Lett. (2014) 5: 108-112 [PMID:24900781] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant blood stage Plasmodium falciparum W2 after 48 hrs by FACS analysis | F | 5.48 | pIC50 | 3300 | nM | IC50 | J. Med. Chem. (2009) 52: 7800-7807 [PMID:19799426] |
ChEMBL | Antimalarial activity against asexual blood stage of chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes by [3H]-Hypoxanthine uptake assay | F | 5.63 | pIC50 | 2350 | nM | IC50 | Bioorg Med Chem Lett (2017) 27: 4597-4600 [PMID:28939120] |
ChEMBL | Antimalarial activity against Plasmodium falciparum KT3 gametocytes | F | 5.68 | pIC50 | 2100 | nM | IC50 | J. Med. Chem. (2012) 55: 10328-10344 [PMID:23075290] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human red blood cells after 48 hrs by SYBR test | F | 5.72 | pIC50 | 1890 | nM | IC50 | Bioorg. Med. Chem. Lett. (2016) 26: 1881-1884 [PMID:26988303] |
ChEMBL | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 gametocytes (stage 4 & 5) | F | 5.81 | pIC50 | 1540 | nM | IC50 | Antimicrob. Agents Chemother. (2007) 51: 1463-1472 [PMID:17242150] |
ChEMBL | Antimalarial activity against multidrug-resistant Plasmodium falciparum W2 by SYBR green-based assay | F | 5.83 | pIC50 | 1470 | nM | IC50 | Bioorg. Med. Chem. Lett. (2015) 25: 1100-1103 [PMID:25650255] |
ChEMBL | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 asexual gametocytes | F | 5.88 | pIC50 | 1320 | nM | IC50 | Antimicrob. Agents Chemother. (2007) 51: 1463-1472 [PMID:17242150] |
ChEMBL | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 by [3H]-hypoxanthine incorporation assay | F | 5.93 | pIC50 | 1180 | nM | IC50 | Eur J Med Chem (2018) 152: 489-514 [PMID:29754074] |
ChEMBL | Antiplasmodial activity against the multidrug-resistant Plasmodium falciparum FRC-3 infected in human red blood cells assessed as reduction in parasite growth after 48 hrs by Hoechst 33342 staining based flow cytometric analysis | F | 5.96 | pIC50 | 1100 | nM | IC50 | Eur J Med Chem (2018) 158: 68-81 [PMID:30199706] |
ChEMBL | Antimalarial activity against Plasmodium falciparum KT1 gametocytes | F | 6.1 | pIC50 | 800 | nM | IC50 | J. Med. Chem. (2012) 55: 10328-10344 [PMID:23075290] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum FCR-3 sporozoites infected in human primary hepatocytes treated simultaneously with infection by DAPI staining based HCS analysis | F | 6.4 | pIC50 | 400 | nM | IC50 | Eur J Med Chem (2018) 152: 489-514 [PMID:29754074] |
ChEMBL | Antiplasmodial activity against GFP-harboring Plasmodium falciparum sporozoites infected in human primary hepatocytes assessed as reduction in parasite growth treated every 24 hrs by DAPI staining-based fluorescence microscopic analysis | F | 6.4 | pIC50 | 400 | nM | IC50 | Eur J Med Chem (2018) 158: 68-81 [PMID:30199706] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine incorporation assay | F | 6.49 | pIC50 | 326 | nM | IC50 | Antimicrob. Agents Chemother. (2009) 53: 3131-3134 [PMID:19364853] |
ChEMBL | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum VS/1 by [3H]hypoxanthine incorporation assay | F | 6.49 | pIC50 | 326 | nM | IC50 | Antimicrob. Agents Chemother. (2009) 53: 3131-3134 [PMID:19364853] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 gametocytes assessed as suppression of parasitemia after 4 hrs by Giemsa staining | F | 8.05 | pIC50 | 8.9 | nM | IC50 | Antimicrob. Agents Chemother. (2009) 53: 4393-4398 [PMID:19667291] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 assessed as suppression of parasitemia after 4 hrs by Giemsa staining | F | 8.15 | pIC50 | 7.14 | nM | IC50 | Antimicrob. Agents Chemother. (2009) 53: 4393-4398 [PMID:19667291] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum F32 assessed as suppression of parasitemia after 4 hrs by Giemsa staining | F | 8.21 | pIC50 | 6.17 | nM | IC50 | Antimicrob. Agents Chemother. (2009) 53: 4393-4398 [PMID:19667291] |
Plasmodium falciparum 3D7 (target type: ORGANISM) [ChEMBL: CHEMBL2366922] | ||||||||
ChEMBL | Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | F | 6.34 | pIC50 | 460 | nM | IC50 | Eur. J. Med. Chem. (2015) 90: 280-295 [PMID:25461328] |
Plasmodium falciparum (isolate FcB1 / Columbia) in Plasmodium falciparum FcB1/Columbia (target type: ORGANISM) [ChEMBL: CHEMBL612608] | ||||||||
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1 after 48 hrs by [3H]hypoxanthine uptake | F | 5.16 | pIC50 | 6870 | nM | IC50 | Bioorg. Med. Chem. Lett. (2008) 18: 4666-4669 [PMID:18653332] |
ChEMBL | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1/Columbia after 48 hrs | F | 5.16 | pIC50 | 6870 | nM | IC50 | Eur. J. Med. Chem. (2010) 45: 2854-2859 [PMID:20362359] |
ChEMBL | Antiplasmodial activity against Plasmodium falciparum FcB1/Columbia assessed as suppression of parasitemia after 4 hrs by Giemsa staining | F | 8.05 | pIC50 | 8.9 | nM | IC50 | Antimicrob. Agents Chemother. (2009) 53: 4393-4398 [PMID:19667291] |
Plasmodium falciparum (isolate K1 / Thailand) in Plasmodium falciparum K1 (target type: ORGANISM) [ChEMBL: CHEMBL612856] | ||||||||
ChEMBL | Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of [3H] hypoxanthine uptake by liquid scintillation counting | F | 6.19 | pIC50 | 643 | nM | IC50 | ACS Med. Chem. Lett. (2013) 4: 128-131 [PMID:24900574] |
ChEMBL | Antimicrobial activity against chloroquine-resistant Plasmodium falciparum K1 | F | 6.34 | pIC50 | 460 | nM | IC50 | Eur. J. Med. Chem. (2015) 90: 280-295 [PMID:25461328] |
Plasmodium falciparum NF54 (target type: ORGANISM) [ChEMBL: CHEMBL2367131] | ||||||||
ChEMBL | Antiplasmodial activity against blood stage of chloroquine-sensitive Plasmodium falciparum NF54 by parasite lactate dehydrogenase assay | F | 6.05 | pIC50 | 892 | nM | IC50 | Eur. J. Med. Chem. (2015) 101: 266-273 [PMID:26142491] |
Plasmodium yoelii (target type: ORGANISM) [ChEMBL: CHEMBL612889] | ||||||||
ChEMBL | Antiplasmodial activity against GFP-harboring Plasmodium yoelii sporozoites infected in human HepG2 cells expressing CD81 assessed as reduction in parasite growth treated every 24 hrs by DAPI staining-based fluorescence microscopic analysis | F | 5.67 | pIC50 | 2130 | nM | IC50 | Eur J Med Chem (2018) 158: 68-81 [PMID:30199706] |
ChEMBL | Antiplasmodial activity against liver stage of Plasmodium yoelii 17X NL sporozoites infected in human HepG2 cells expressing CD81 after 48 hrs by DAPI staining-based immunofluorescence analysis | F | 5.94 | pIC50 | 1160 | nM | IC50 | Eur. J. Med. Chem. (2015) 95: 16-28 [PMID:25791675] |
ChEMBL | Antimalarial activity against sporozoite stage of Plasmodium yoelii assessed as invasion of human HepG2 cells expressing CD81 incubated for 2 hrs prior to inoculation measured after 1 hr by immunofluorescence assay in presence of penicillin/streptomycin | F | 6 | pIC50 | <1000 | nM | IC50 | J. Med. Chem. (2013) 56: 7761-7771 [PMID:23927658] |
ChEMBL | Antimalarial activity against liver stages of Plasmodium yoelii 265 BY infected in Swiss mouse after 48 hrs by fluorescence microscopy | F | 7.12 | pIC50 | 75 | nM | IC50 | J. Med. Chem. (2012) 55: 995-1012 [PMID:22122518] |
Plasmodium yoelii yoelii (target type: ORGANISM) [ChEMBL: CHEMBL612328] | ||||||||
ChEMBL | Antimalarial activity against Plasmodium yoelii 265 sporozoites in primary mice (Mus musculus) hepatocytes after 48 hrs | F | 6.19 | pIC50 | 640 | nM | IC50 | Bioorg. Med. Chem. (2008) 16: 6186-6192 [PMID:18456502] |
ChEMBL | Antimicrobial activity against Plasmodium yoelii 265 liver infected in mammalian hepatocytes after 48 hrs | F | 7.12 | pIC50 | 75.7 | nM | IC50 | Antimicrob. Agents Chemother. (2008) 52: 1215-1220 [PMID:18212104] |
ChEMBL | Antimalarial activity against liver stages of Plasmodium yoelii yoelii | F | 7.12 | pIC50 | 75.7 | nM | IC50 | J. Med. Chem. (2012) 55: 995-1012 [PMID:22122518] |
Quinone reductase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3959] [UniProtKB: P16083] | ||||||||
ChEMBL | Inhibition of human recombinant NQO2 | B | 5.12 | pIC50 | 7500 | nM | IC50 | Bioorg. Med. Chem. Lett. (2010) 20: 7331-7336 [PMID:21074425] |
SERT/Serotonin transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL228] [GtoPdb: 928] [UniProtKB: P31645] | ||||||||
ChEMBL | DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) | B | 8.08 | pKi | 8.4 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) | B | 7.8 | pIC50 | 16 | nM | IC50 | DrugMatrix in vitro pharmacology data |
ChEMBL data shown on this page come from version 27:
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]