lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIKey: XEWOFIPWWSYNAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human muscarinic M1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 383.91, ALogP 1.67, HBA 4, HBD 2, PSA 86.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJLNONMXNYAOTE-MMLCPGSSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Partial agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 543.75, ALogP 5.74, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KMMPJTLXSZEWDK-VAZJWBNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Partial agonist activity at human KOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 519.73, ALogP 5.19, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AGULWCWMDMKUSF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The term selective inhibitor as used in reference to MMPs refers to an inhibitor that inhibits the enzymatic activity of one MMP in the presence of one or more other MMPs, typically by at least one order of magnitude, for example, with respect to the Ki. The methods used to obtain Ki data are known in the art and are described, for example, by Brown et al., J. Amer. Chem. Soc. 2000, 122(28), 6799-6800, and the references cited therein. Additional useful assays and techniques are described in U.S. Patent Publication No. 2009/0209615 (Lipton et al.), which is incorporated herein by reference in its entirety.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
InChIKey: GUQNHCGYHLSITB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant PIM2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(N4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: WMASPOZRAFIGIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.46, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
InChIKey: YCXMKEVLJQGEKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.47, ALogP 5.69, HBA 8, HBD 2, PSA 101.08, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIKey: ZKXNIXASIHIFMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 533.46, ALogP 5.71, HBA 7, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: MAYIXESJSMZIQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.5, ALogP 6.41, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: NHAXYOVOGZMIOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 560.49, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.4
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
InChIKey: VJVZPGBCTGRTJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.41, ALogP 5.27, HBA 7, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XBPRBIMQCWCMJS-KDYLLFBJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: SHSWWKAPCSHSHG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.42, ALogP 3.61, HBA 6, HBD 4, PSA 135.6, QED 0.37
Compound (SMILES): NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: DRCLPFURMHGQPC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.7, ALogP 1.22, HBA 5, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as increase of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: UQECZBVIJKOGTA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: WPFRNEQAKJNVPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.41, ALogP 1.83, HBA 9, HBD 2, PSA 103.35, QED 0.7
Compound (SMILES): Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1
InChIKey: GXJJTQDCWLONOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.38, ALogP 1.96, HBA 8, HBD 2, PSA 94.12, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIKey: XCHZMPYWMULFBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.43, ALogP 1.37, HBA 10, HBD 3, PSA 119.04, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: PIBBQKCYYNVLJZ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIKey: CWDYYODRDVPEOW-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIKey: QVUQXLNBQGFHKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)C3CCCC23)cc1
InChIKey: GKEPUTPZCYQUOQ-PBPGXSGUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CN1N=C(c2ccc(OCCCN3CCCCC3)cc2)C2CCCC2C1=O
InChIKey: ZWVLHXRFHSCJTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1
InChIKey: YVEZLENKSRCDCK-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCCC2
InChIKey: FCAOLWOHALEOJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-KESTWPANSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of CYP2C9
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 2.66, HBA 7, HBD 0, PSA 77.17, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: GEVVQZHMFVFGLN-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT-1 in mouse liver microsomes using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.45, ALogP 2.85, HBA 6, HBD 2, PSA 118.64, QED 0.82
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-DLBZAZTESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000738a HRH4
Measurement: Ki = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: MKGZFKFZQDUADL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1
InChIKey: WKVAITJZJBYHQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-HT7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1
InChIKey: RQYRFYXSSOVCAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIKey: XEWOFIPWWSYNAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 383.91, ALogP 1.67, HBA 4, HBD 2, PSA 86.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KMMPJTLXSZEWDK-VAZJWBNESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Partial agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.73, ALogP 5.19, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AGULWCWMDMKUSF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
InChIKey: GUQNHCGYHLSITB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by luminescent kinase assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XBPRBIMQCWCMJS-KDYLLFBJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2a using RRRDDDSDDD as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 9131 nM (pChEMBL 5.039999961853027)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: SHSWWKAPCSHSHG-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.42, ALogP 3.61, HBA 6, HBD 4, PSA 135.6, QED 0.37
Compound (SMILES): NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: DRCLPFURMHGQPC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 316.7, ALogP 1.22, HBA 5, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIKey: CWDYYODRDVPEOW-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as decrease of basal activity of [35S]GTPgammaS binding
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIKey: QVUQXLNBQGFHKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as decrease of basal activity of [35S]GTPgammaS binding
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-KESTWPANSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of CYP2C19
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 2.66, HBA 7, HBD 0, PSA 77.17, QED 0.71
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc(F)c(F)c2)o1
InChIKey: YMIOFJNNOCUPJI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 365.72, ALogP 3.69, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1nc(NCC(c2ccccc2)N(C)C)c2c(C)c(C)sc2n1
InChIKey: UYCURXFNUKLQAE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  334.7 nM (pChEMBL 6.474999904632568)
Descriptors: MW 340.5, ALogP 4.33, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1
InChIKey: PZWMTOWLOGJACX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.41, ALogP 2.24, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: CIDGSYOLFSUAOX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.24, ALogP 4.38, HBA 4, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1
InChIKey: GWZXJYKYGBWOPM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIKey: WVLWUNGHQAYWMA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 4.26, HBA 6, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: SCHLECICGZAQHZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.86, ALogP 4.76, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): COc1ccc2cnn(-c3ccccc3)c(=O)c2c1OC
InChIKey: IACDUASPIAJPBI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 282.3, ALogP 2.4, HBA 5, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: DFTFDBZTSJXMRZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.4, ALogP 4.01, HBA 6, HBD 1, PSA 93.63, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-n2cnnn2)c1
InChIKey: ZVVLUHMHVOFTNR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 333.27, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc(S)nc2O)cc1Cl
InChIKey: FBBWXNGNQYIFSS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8636 nM (pChEMBL 5.059999942779541)
Descriptors: MW 332.79, ALogP 1.97, HBA 7, HBD 2, PSA 89.38, QED 0.66
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1O[C@@H]2C=C[C@H]1C2
InChIKey: BQCCRLZFPAUVAT-WCQYABFASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  45370 nM (pChEMBL 4.3429999351501465)
Descriptors: MW 446.4, ALogP 2.39, HBA 8, HBD 1, PSA 161.99, QED 0.4
Compound (SMILES): COC1=C(Br)C(=O)c2nc(C)ccc2C1=O
InChIKey: XEGBXQGPUKNRNM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 282.09, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: OBDWBAUKBRIENL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 543.69, ALogP 4.61, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc(OC)c1
InChIKey: LFNLHHDSPPMHLQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.4, ALogP 3.13, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)c1cccnc1)NC1CCCCC1
InChIKey: QVUJDKPPFHCUSF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.48, ALogP 3.23, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#Cc3cncn3C)c2c1
InChIKey: AAHMFTBCVJDHBJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89187 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.53, ALogP 4.11, HBA 6, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CCCC1
InChIKey: LQWYCQSEQUJHKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.43, ALogP 5.21, HBA 5, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O.O
InChIKey: UGZLJOKGLBVBHF-IKGPWECESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)c1
InChIKey: XEQOKLYLCIZARJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 425.47, ALogP 2.58, HBA 5, HBD 4, PSA 124.6, QED 0.47
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O
InChIKey: QILUDTBVFILERX-DSNGTPCMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 624.56, ALogP 5.29, HBA 6, HBD 2, PSA 99.18, QED 0.34
Compound (SMILES): CCC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: PKBMSDDZEBWROC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 271.4, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1
InChIKey: RZSOMCPKYPAVJV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5830 nM (pChEMBL 5.234000205993652)
Descriptors: MW 554.69, ALogP 3.26, HBA 5, HBD 0, PSA 81.24, QED 0.57
Compound (SMILES): COc1cccc2sc3cc(NCc4ccc5c(c4)OCO5)ccc3c(=O)c12
InChIKey: UMIUFTMTIDFOLP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.45, ALogP 4.76, HBA 6, HBD 1, PSA 56.79, QED 0.51
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: GYEJYLAGVWRSIM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 245.24, ALogP 1.52, HBA 6, HBD 2, PSA 120.96, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: ZGGJUOVYQBZEIE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CCC(C)[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1.Cl
InChIKey: AUNYRYIGUOLEKM-KVXIHABQSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.54, ALogP 2.02, HBA 6, HBD 3, PSA 104.86, QED 0.55
Compound (SMILES): O=C(NCCCc1ccccc1)c1c(O)nc2sccn2c1=O
InChIKey: POFLFRFRZIPPPG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.38, ALogP 1.82, HBA 6, HBD 2, PSA 83.7, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)Nc2nc[nH]n2)cc1
InChIKey: AYZBWCCXNMCLBB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 246.27, ALogP 1.38, HBA 4, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): Cc1ccc(-c2nn(CCC(=O)Nc3cccnc3)c(=O)c3ccccc23)cc1
InChIKey: ORJXXQPPZUJJOK-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 384.44, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(CC)CC2)cc1
InChIKey: FTMIYUJJVRTGAK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 542.7, ALogP 3.61, HBA 7, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1OC
InChIKey: QIQCCDDCTIXATK-NBVRZTHBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.53, ALogP 2.94, HBA 7, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)CCCN3CCCCC3=O)C2)cc1C
InChIKey: SCDLHIPCLIYPTH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8324 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.53, ALogP 3.5, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ONVBDYWGWKUWMH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 336.43, ALogP 3.02, HBA 4, HBD 0, PSA 68.28, QED 0.86
Compound (SMILES): Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O
InChIKey: OLWXHJQGZRMVFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  15250 nM (pChEMBL 4.816999912261963)
Descriptors: MW 324.38, ALogP 0.47, HBA 7, HBD 3, PSA 85.63, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)ccc1Cl
InChIKey: WEUSJJGHXMVCOA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69505 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 536.1, ALogP 2.63, HBA 7, HBD 1, PSA 113.09, QED 0.53