lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3cccc(F)c3)c2c1
InChIKey: HKFMMGIVIGHLPW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 360.35, ALogP 5.09, HBA 5, HBD 1, PSA 80.95, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(O)c2ccccc12
InChIKey: YIHVEMGCWOYDLG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 237.28, ALogP 1.92, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: YXAKZFNPCBAXPR-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P0A0H2
Assay: Inhibition of bacterial C-terminal His6-tagged ErmC' (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as decrease in rRNA methylation using [methyl-3H]AdoMet measured after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.29, ALogP 1.08, HBA 4, HBD 2, PSA 85.09, QED 0.86
Compound (SMILES): CCCSc1c(C(=O)OCC)cnc2ccc(OCc3ccccc3)cc12
InChIKey: AFVMQXUMVONYRH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.5, ALogP 5.49, HBA 5, HBD 0, PSA 48.42, QED 0.38
Compound (SMILES): Oc1ccc(-c2cncn2Cc2cc3cc(F)ccc3[nH]2)cc1
InChIKey: PQEQVJRKWGMMKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): O=C(/C=C(\O)c1ccccc1)c1ccccc1
InChIKey: RZCYUOWKJNUVBF-KAMYIIQDSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 224.26, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1cccc(Cn2c(C)nc3c(N4CCNCC4)ccnc32)c1
InChIKey: UAJLXVJPBBETMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.43, ALogP 2.51, HBA 5, HBD 1, PSA 45.98, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: IBSWLQCAMPOWQZ-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.51, ALogP 2.22, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(N(C)S(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: FFRXDRUOPOVVJK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 511.58, ALogP 5.17, HBA 5, HBD 0, PSA 70.58, QED 0.37
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(Br)c1)c1ccccc1F
InChIKey: KRGNVVOKGCOVFU-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.19, ALogP 3.53, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4cnco4)cc3)c2)n1
InChIKey: FRSGVKXWGOKXIQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.48, ALogP 3.07, HBA 8, HBD 2, PSA 140.22, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: ARCBKTZOKAIYLK-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1
InChIKey: ZHARSIGHGZRJLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): COc1cc(Cl)cc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)c1
InChIKey: AQAYRSYLCNRNGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.91, ALogP 4.24, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: ULAKHEUACVZLFM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 371.42
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)O
InChIKey: ZAWWSYIDZKWRAI-MKUWRSTISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 318.46, ALogP 4.78, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21)C(F)(F)F
InChIKey: OSPUFEQWYJESKT-IUCAKERBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.33, ALogP 1.63, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cccc2ncccc12)c1cc(Cl)cc(Cl)c1O
InChIKey: CULXGCRNHXTGHB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.23, ALogP 4.05, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1
InChIKey: LDXHVMJUDUJYMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.57, ALogP 2.98, HBA 8, HBD 4, PSA 136.55, QED 0.3
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)[C@H]3CCC[C@@H](N)C3)cc12
InChIKey: KMXDUIYQWWWBDV-DTWKUNHWSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 273.34, ALogP 1.6, HBA 4, HBD 4, PSA 109.82, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-JQYIIUTOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCC(=O)O)nn3)c1)C(=O)c1ncccc1C2=O
InChIKey: OKDKTUSDLRISGU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 472.41, ALogP 2.71, HBA 10, HBD 1, PSA 154.48, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccccc2NC2CCCCC2)CCC2(CCNCC2)C1
InChIKey: DZFCLVHJGPGAKC-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.7, ALogP 4.72, HBA 6, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccc[nH]5)nn34)ccnc2c1
InChIKey: CXFZCYJLYMEVPT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 378.42, ALogP 3.32, HBA 8, HBD 1, PSA 90.22, QED 0.5
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: KNDFCMIZUQCXIF-LBHOTPKDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.62, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.81
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: KTVBVTNYECVIHP-XBRGCQBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.7
Compound (SMILES): NC1=NS(=O)(=O)Nc2nc(C3CCCCC3)[nH]c21
InChIKey: GAASOQPXQBHLBH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzipain using Bz-Pro-Phe-Arg-p-NA as a chromogenic substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 269.33, ALogP 0.83, HBA 4, HBD 3, PSA 113.23, QED 0.7
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: RGCODIYWIXHXEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.17, ALogP 2.29, HBA 6, HBD 1, PSA 80.24, QED 0.92
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIKey: BTUUFFFCLPDDTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 400.81, ALogP 3.73, HBA 6, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): CCCCCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: MROSEZQTFLFVAF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 325.24, ALogP 6.22, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): CS(=O)(=O)CCCc1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: DIRXTNMVVNCVMX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.94, ALogP 2.94, HBA 6, HBD 0, PSA 84.64, QED 0.58
Compound (SMILES): COc1ccc(CCN(C)CCCN2c3ccccc3CCc3ccccc32)cc1
InChIKey: VUZHIQPYYFVUBJ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.57, ALogP 5.5, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)nsc2C(F)(F)F)c(F)c1
InChIKey: JROIZJBXPOWHPO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 511.39, ALogP 6.72, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): CSC(=S)N/N=C/c1cnccn1
InChIKey: WUBQEGCTAAACNB-BJMVGYQFSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 212.3, ALogP 1.05, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2CN(Cc3c[nH]c4ccc(Cl)cc34)CC2C1
InChIKey: HTHTZBDFQBOXDD-XWEVFREBSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462, ALogP 3.76, HBA 3, HBD 3, PSA 81.15, QED 0.42
Compound (SMILES): CCCOc1ccc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)cc1C(=O)OC
InChIKey: IZZJSWADFKQUIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.61, ALogP 3.75, HBA 8, HBD 3, PSA 141.29, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cncn1)CC2)c1ccccc1
InChIKey: PAPPXQDTTZPULX-RQZHXJHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.55, ALogP 3.59, HBA 8, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: YHMGUHMAWJMHLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.91, ALogP 2.35, HBA 11, HBD 1, PSA 109.49, QED 0.48
Compound (SMILES): N#CCc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIKey: MZDOVPQVPVQMBY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.55, ALogP 4.96, HBA 6, HBD 0, PSA 56.05, QED 0.53
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4ccccc4F)c3c2)C1
InChIKey: GRVCUTZSHYRYAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.43, ALogP 3.9, HBA 4, HBD 4, PSA 95.83, QED 0.56
Compound (SMILES): COCCOc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: OFUKGBWYXTUFFA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.48, ALogP 3.69, HBA 9, HBD 1, PSA 87.62, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)nc1
InChIKey: OZUBDKIROJPQGE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in baculovirous based expression system by SPR method
Measurement: Kd = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 405.44, ALogP 4.3, HBA 8, HBD 0, PSA 95.97, QED 0.33
Compound (SMILES): O=C(C1CCCCC1)N1CC23C4CCC5C4C4C2CCC4C53C1
InChIKey: HXBCTYAVEVNBGY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.47, ALogP 3.71, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): N#Cc1c(C(F)(F)F)nc2cc[nH]c2c1N1CCC2(CCNC2=O)CC1
InChIKey: RDQFDDLBSCQJBB-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 363.34, ALogP 2.56, HBA 4, HBD 2, PSA 84.81, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc([Se]C2CCCCC2O)cc1
InChIKey: RLHADEWYOBUONX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 148.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 334.3
Compound (SMILES): CCOc1cccc(-c2ccc3cn[nH]c3c2)c1
InChIKey: HXDQEXAPXWRETP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.29, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(F)ccc43)nc2N1C1CCCC1
InChIKey: IXXVOBKEHRSFMP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 969.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.47, ALogP 4.06, HBA 5, HBD 0, PSA 54.26, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1
InChIKey: KIMBEFXEQQBWQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.17, ALogP 2.88, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1
InChIKey: SWBPCPSLZCXUEC-ZCTHSVRISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 541.61, ALogP 5.63, HBA 10, HBD 1, PSA 99.56, QED 0.26
Compound (SMILES): COc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: JDPZQGFLGSDMGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.45, ALogP 5.59, HBA 5, HBD 0, PSA 53.08, QED 0.43
Compound (SMILES): COc1cc(C(=O)N/C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)NNC(N)=S)cc(OC)c1OC
InChIKey: ZVYOIXCLKHDQMF-GIDUJCDVSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA
Measurement: IC50 = 81.42 nM (pChEMBL 7.090000152587891)
Descriptors: MW 646.31, ALogP 2.8, HBA 8, HBD 4, PSA 150.24, QED 0.11
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MRPDUFSWXJLYLI-VASLDGHGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.93, ALogP 1.97, HBA 7, HBD 4, PSA 120.61, QED 0.37
Compound (SMILES): CN(CCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: YMUGOAUDWIAQBS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 293.37, ALogP 2.42, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(O)c([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: ZSTHOJTUHRHLBS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.41, ALogP 4.67, HBA 8, HBD 2, PSA 119.64, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)c(CN(C)C)cn2C)c1ccccc1
InChIKey: NGYZAUXCJZESQA-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 808.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 480.57, ALogP 4.96, HBA 6, HBD 2, PSA 75.6, QED 0.3
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2ccccc2)c1
InChIKey: SKMMZUAEYBWKAL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 584.7, ALogP 4.51, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCN(CCO)CC1
InChIKey: KQTLUHSOTNWOAQ-FMCGGJTJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.02, ALogP 5.25, HBA 7, HBD 1, PSA 78.67, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1
InChIKey: UCESDNAOCAZCCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCN(CC)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: AHUJBJSHCSTRQK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 569.11, ALogP 7.68, HBA 6, HBD 3, PSA 95.32, QED 0.15
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCO
InChIKey: JLFMZOZISRCMFO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 370.45, ALogP 3.07, HBA 7, HBD 2, PSA 103.26, QED 0.47
Compound (SMILES): CCOC(=O)NCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CZSAZLBDMASFAT-OZQVOZFGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.7, ALogP 5.39, HBA 4, HBD 3, PSA 78.79, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-TZIWHRDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ccccc2Cl)CC1
InChIKey: TXRPBEBWAGQZIS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 280.76, ALogP 0.67, HBA 2, HBD 3, PSA 94.73, QED 0.52
Compound (SMILES): NC(=O)c1cc2ccc(Cl)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: SNHKROMVTCPFIM-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.78, ALogP 3.4, HBA 3, HBD 2, PSA 85.32, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1nc(Cl)nc2sccc12
InChIKey: PJXMBLKZGMAGRE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 454.95, ALogP 3.47, HBA 8, HBD 4, PSA 110.86, QED 0.34
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)cc(OC)c3n2)cc1
InChIKey: MQDVTWCARXGCPI-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 464.61, ALogP 5.96, HBA 6, HBD 0, PSA 53.05, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: UCCAGDLBQHYKMU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 313.38, ALogP 3.3, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cc1ncsc1S(=O)(=O)Nc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1
InChIKey: ZMXBQJCKAFGAIY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 482.61, ALogP 4.63, HBA 7, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FWQAQCOLMXNWFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1cnc(-c2nc3ccc(-c4nc5c(C)ncc(C)n5n4)cc3[nH]2)s1
InChIKey: XYUBPZIQKORLBE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.43, ALogP 3.72, HBA 7, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2s1
InChIKey: CLSOYTXEDRIKTJ-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.61, ALogP 3.87, HBA 6, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): COc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
InChIKey: YHFXVRCFFDKTJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.51, ALogP 5.78, HBA 5, HBD 3, PSA 105.92, QED 0.28
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc21
InChIKey: ZPFVRLPOKUADTB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.31, ALogP 3.39, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1
InChIKey: LBBBEFUIIOQXAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.5, ALogP 6.13, HBA 6, HBD 2, PSA 82.86, QED 0.39
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)c3cccc4ccn2c43)cc1
InChIKey: PACDSDNRKNFCMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.49, ALogP 5.58, HBA 3, HBD 0, PSA 38.55, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: IFMKWVVOCUKZNP-CABCVRRESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.45, ALogP 2.64, HBA 7, HBD 1, PSA 93.01, QED 0.58
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)NC3CCCc4ccccc43)s2)cc1
InChIKey: WQATZOJZLJJEFP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.59, ALogP 5.72, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N4CCNCC4)nc3)cc2c1SCCC#N
InChIKey: BOXNSEIJTUHQDY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.59, ALogP 3.8, HBA 9, HBD 1, PSA 100.37, QED 0.28
Compound (SMILES): Cc1ncccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: IHKPYHLINVJCBZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 280.33, ALogP 3.56, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): S=C(Cc1ccc2c3c([nH]c2c1)CCCC3)N1CCOCC1
InChIKey: UPOKJEZWZYOJBT-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 in presence of NADPH measured at 2 sec intervals for 5 mins
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 314.45, ALogP 3.25, HBA 2, HBD 1, PSA 28.26, QED 0.86
Compound (SMILES): Nc1nc(NCCc2cccs2)nc2sc(-c3ccco3)nc12
InChIKey: RRHRJWRWABRZLN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.44, ALogP 3.64, HBA 8, HBD 2, PSA 89.86, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)c1
InChIKey: HPLZFRVAJUDTTQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 457.53, ALogP 4.64, HBA 7, HBD 2, PSA 90.3, QED 0.38
Compound (SMILES): O=C(O)C1CCCN(CC/C=C/c2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: VMIHXEGNEZCDNK-NKKXRXEJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 5.3, HBA 4, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)c2)cs1)C1CCCCC1
InChIKey: SKOACKXMXIKVRJ-PMCMZQRJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 987.11, ALogP 7.65, HBA 14, HBD 4, PSA 195.23, QED 0.04
Compound (SMILES): O=C(C1CC1)N1CC2(CCN2C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIKey: WSTKPUAPFCQLTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.48, ALogP 2.49, HBA 4, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): O=C(Nc1cccc2cccnc12)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: ZSVCAUVHPPJSEF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.36, ALogP 3.63, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1
InChIKey: WOXWYMQYSSZYNQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 477.65, ALogP 4.92, HBA 6, HBD 2, PSA 65.65, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)c2ccccc21
InChIKey: FVNQTIFQMVXLGJ-IUTFFREVSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.53, ALogP 3.99, HBA 7, HBD 1, PSA 82.69, QED 0.34
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RXSBTQSILAFLLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.63, ALogP 4.58, HBA 8, HBD 1, PSA 75.89, QED 0.45
Compound (SMILES): CN1CCN(c2cc(Nc3nccc(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: VVPCLGYIXOHVOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 468.58, ALogP 2.61, HBA 9, HBD 3, PSA 110.69, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1
InChIKey: OMKIKZHXUWUGMI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.39, ALogP 4.72, HBA 7, HBD 1, PSA 99.41, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: NWRNVTPFBSOIPG-OYJWRKGZSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1237.55
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: HADBPXNQQGFTKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 383.74, ALogP 5.17, HBA 5, HBD 2, PSA 62.73, QED 0.61
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S1
Assay: Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) activation
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YEMXGOSFSCLNOU-XJIZABAQSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1225.46
Compound (SMILES): c1ccc(Cn2cncc2-c2cc3ccccc3[nH]2)cc1
InChIKey: GRKBVQRPRSFGPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 273.34, ALogP 4.08, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)N4CC[C@H](O)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QJMSTDHIMUUCHZ-GOHRWJJTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.76, ALogP 4.42, HBA 4, HBD 4, PSA 93.03, QED 0.45
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C/C=C(\C)COC(=O)CC(C)C
InChIKey: UAMFJPWONGDZLS-LHHJGKSTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in insect cells using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 344.41, ALogP 3.88, HBA 5, HBD 0, PSA 65.74, QED 0.43