lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)[C@@H](C)CN1C
InChIKey: GYOIHPKEERLONR-QIXNDGFNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.38, ALogP 3.54, HBA 5, HBD 2, PSA 64.68, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)nc2)CC1
InChIKey: ZCUWIHNRROSHME-STZFKDTASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 2.82, HBA 7, HBD 2, PSA 90.71, QED 0.49
Compound (SMILES): O=C(O)CNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIKey: RWQQYKXBUWKJFM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.51, ALogP 4.78, HBA 8, HBD 3, PSA 122.4, QED 0.26
Compound (SMILES): CC(C)(Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(N)=O
InChIKey: ZTDGISKEIHFQJM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.93, ALogP 4.64, HBA 7, HBD 2, PSA 112.25, QED 0.39
Compound (SMILES): OCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIKey: XKQOCHOBKQOARA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.46, ALogP 5.1, HBA 7, HBD 2, PSA 93.3, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): N#Cc1cccc2c(Br)n[nH]c12
InChIKey: MRGZUAUMTMLMTE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain recombinant nNOS
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 222.04, ALogP 2.2, HBA 2, HBD 1, PSA 52.47, QED 0.74
Compound (SMILES): Cn1ccnc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: PLYRECYDIPDASC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.97, ALogP 3.8, HBA 5, HBD 0, PSA 72.27, QED 0.6
Compound (SMILES): Cc1nccn1CC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: CSLHXNPJQYRFBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460, ALogP 4.1, HBA 5, HBD 0, PSA 72.27, QED 0.56
Compound (SMILES): Cc1nccn1CCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: QHPZCVJHFGQCRQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.03, ALogP 4.49, HBA 5, HBD 0, PSA 72.27, QED 0.51
Compound (SMILES): Cc1nccn1CCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: GGXFCCYZSDQJMY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.05, ALogP 4.88, HBA 5, HBD 0, PSA 72.27, QED 0.45
Compound (SMILES): Cc1cc(Cl)cc(C)c1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: IDGWWFQBFRONBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.85, ALogP 6.56, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCc1cc(Cl)ccc1-2
InChIKey: UKLKVOUOPCWDIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XACAXTUDTIBBSW-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 640.22, ALogP -0.3, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QQTHTJVJKRGTAC-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 646.26, ALogP -0.03, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HPDQGYIGIVCECG-IGZWYBIHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CC[C@]1(O)O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIKey: IRHOAYPWMKMNPQ-MLTZJJJHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 724.29, ALogP -3.14, HBA 19, HBD 10, PSA 369.82, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-JZMIEXBBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-ABVWGUQPSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RZHCKCCBWWACOW-BHARQNLVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)C[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HBRQZJDFQWHINU-SELJRJPRSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 710.26, ALogP -3.53, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(I)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: QLNLOFBLBCXERM-RLNMLFRGSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 938.36, ALogP -1.07, HBA 19, HBD 7, PSA 335.92, QED 0.07
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=S)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: HIKNCKKYLUUROS-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 822.44, ALogP -1.45, HBA 21, HBD 10, PSA 370.31, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YQQXUGVEZWDLKO-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 824.32, ALogP -3.49, HBA 20, HBD 10, PSA 395.22, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ZGDWXEITWQMSSJ-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 857.23, ALogP -2.95, HBA 20, HBD 10, PSA 395.22, QED 0.07
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1
InChIKey: FPNPSEMJLALQSA-MIYUEGBISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=S)[C@H](O)[C@@H]3O)O2)c(=O)n1
InChIKey: FYCRPTCGPHMUOQ-MIYUEGBISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 789.39, ALogP -1.5, HBA 21, HBD 9, PSA 373.2, QED 0.08
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)O3)c2[nH]1
InChIKey: FZOKIFDNPVZUQG-DBBURVGMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 813.35, ALogP -3, HBA 22, HBD 10, PSA 418.95, QED 0.07
Compound (SMILES): Cc1cccc2cnn(N=C3NCCN3)c12.Cl
InChIKey: RDGSWAQVTVCUHN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 215.26, ALogP 0.66, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Cl.Clc1cccc2nn(N=C3NCCN3)cc12
InChIKey: WHBYLFKTQXDVTO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 47840 nM (pChEMBL 4.320000171661377)
Descriptors: MW 235.68, ALogP 1, HBA 3, HBD 2, PSA 54.24, QED 0.78
Compound (SMILES): Cc1ccc2nn(N=C3NCCN3)cc2c1.Cl
InChIKey: MBXSZNFJIPDXJQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 13420 nM (pChEMBL 4.869999885559082)
Descriptors: MW 215.26, ALogP 0.66, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Cl.Clc1ccc2nn(N=C3NCCN3)cc2c1
InChIKey: BNOAVEQRPMNSKH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 24670 nM (pChEMBL 4.610000133514404)
Descriptors: MW 235.68, ALogP 1, HBA 3, HBD 2, PSA 54.24, QED 0.78
Compound (SMILES): Cc1ccc2cn(N=C3NCCN3)nc2c1.Cl
InChIKey: DKAGYASHOVWZJZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 215.26, ALogP 0.66, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Cl.c1ccc2c(c1)ncn2N=C1NCCN1
InChIKey: XYUXXICOGCGVJM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-QWKHPXNBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIKey: DRHWQMAETRTTLC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.76, ALogP 4.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: HBPAPIGFDDVBTN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.22, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: OFVNFLUJGDNPPM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.33, ALogP 3.57, HBA 3, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21
InChIKey: VKIDDGKDOLTLME-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.78, ALogP 4.08, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: YVKXRROWKVFOLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.86, ALogP 5.44, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: UTJRUJPGOSPLLL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 207.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.89, ALogP 5.83, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cn2)CC1
InChIKey: WZXCTBCNPJNABZ-STZFKDTASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 2.82, HBA 7, HBD 2, PSA 90.71, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2cccs2)(c2cccs2)OCC(=O)N3)c1
InChIKey: HTRKFNDRDKEPJZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.53, ALogP 5.75, HBA 5, HBD 1, PSA 62.12, QED 0.44
Compound (SMILES): O=C1COC(c2cccs2)(c2cccs2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIKey: JZBYYJURLHOPNX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.96, ALogP 6.53, HBA 4, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): O=C1COC(c2ccccc2)(c2ccccc2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIKey: BTSKDVZNCCXZEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.91, ALogP 6.41, HBA 2, HBD 1, PSA 38.33, QED 0.4
Compound (SMILES): COC(=O)CNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIKey: XUHKLLVTRWGKQX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.54, ALogP 4.87, HBA 9, HBD 2, PSA 111.4, QED 0.26
Compound (SMILES): Cc1nccn1CCCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: ZAFKNKCSHJBEFA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.08, ALogP 5.27, HBA 5, HBD 0, PSA 72.27, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2C2CCCCC2)on1
InChIKey: MQWTUMOMCRLYNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PtpB
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.4, ALogP 6.91, HBA 3, HBD 1, PSA 63.33, QED 0.45
Compound (SMILES): Cc1cc(C(F)(F)F)nc(N)n1
InChIKey: CNTCLEOUAMWZGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.13, ALogP 1.39, HBA 3, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): CC(C)(O)CCc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: ACEVGPZZRBXKDD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.96, ALogP 6.64, HBA 4, HBD 2, PSA 96.49, QED 0.29
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(OCCC3CC3)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: AGIXODHJAQQLTA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.6, ALogP 6.77, HBA 5, HBD 2, PSA 105.72, QED 0.24
Compound (SMILES): O=C(O)c1c(-c2ccc(OC(F)(F)F)cc2)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1cccc(Cl)c1
InChIKey: XISIUVDLVSSQSS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 611.95, ALogP 9.23, HBA 5, HBD 1, PSA 60.69, QED 0.19
Compound (SMILES): CCOc1cc(C=O)ccc1O
InChIKey: CBOQJANXLMLOSS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3ccccc3F)cc21
InChIKey: QRUXQXQDDVAIPM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.32, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: HWVPQPHNTYFQOX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 62.12, QED 0.68
Compound (SMILES): CCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: QBINHQGBESEKBY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 349.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.92, ALogP 6.22, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: HRSBVEZDEVRRFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 365.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.92, ALogP 6.08, HBA 3, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: IJAYQVNFSRGSQX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.48, ALogP 5.29, HBA 4, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): CCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: BIADWZCQGLJVOB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 116.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 401.89, ALogP 5.83, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): O=C1COC(c2ccc(Cl)s2)(c2ccc(Cl)s2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIKey: GCUBPQQBLYOSGD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 524.85, ALogP 7.84, HBA 4, HBD 1, PSA 38.33, QED 0.3
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccc(Cl)s2)(c2ccc(Cl)s2)OCC(=O)N3)c1
InChIKey: KECCRENCUJSFSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.42, ALogP 7.05, HBA 5, HBD 1, PSA 62.12, QED 0.32
Compound (SMILES): CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: ZXZKHPOIMBTKFW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.36, ALogP 4.03, HBA 5, HBD 1, PSA 88.4, QED 0.77
Compound (SMILES): CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: SMNXTWWTMYQOAE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 107.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.49, ALogP 4.97, HBA 5, HBD 1, PSA 62.12, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
InChIKey: LYFZEFDZKPJBJK-CQSZACIVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.35, ALogP 2.64, HBA 8, HBD 1, PSA 120.39, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2cc(Br)c(OCCCN)c(Br)c2)cc1Br
InChIKey: MZLANVULBFGHHK-GQCTYLIASA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of Icmt using [3H]SAM as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 591.14, ALogP 5.08, HBA 4, HBD 2, PSA 73.58, QED 0.3
Compound (SMILES): C=C1c2[nH]c3ccccc3c2CN2CC[C@H]1/C(=C\C)C2
InChIKey: LCVACABZTLIWCE-CRAFIKPXSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) at 10 uM using xanthine as substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.37, ALogP 3.96, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1C
InChIKey: BCKARVLFIJPHQU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 168.2, ALogP 1.2, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): O=C1OCC/C1=C\Nc1ccccc1
InChIKey: BKXNPYSVWOVZGX-CMDGGOBGSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90
Measurement: Kd = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 189.21, ALogP 1.93, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): COc1cc2[nH]c3ncnc(Cl)c3c2cc1OC
InChIKey: DJEHYLVMWCPRFJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora kinase A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 263.68, ALogP 2.78, HBA 4, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
InChIKey: URSWGFSZIPXVPM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora kinase A
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 605.71, ALogP 3.24, HBA 10, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: TUXFWOHFPFBNEJ-GJGHEGAFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.46, ALogP 4.2, HBA 3, HBD 2, PSA 74.6, QED 0.32
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4C(F)(F)F)ccc3Cl)nc2c1
InChIKey: AUJMYBVVKPOWGD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.81, ALogP 6.73, HBA 3, HBD 1, PSA 55.13, QED 0.39
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)c3cc(O)ccc3c2)c(C)c1
InChIKey: KTJZLVJCEOSQTP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.69, ALogP 6, HBA 5, HBD 3, PSA 112.57, QED 0.28
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: ZVFPJOKTDISPBW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 285.32, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3ccc(F)cc3)cc21
InChIKey: YNXVUMWULRNODW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 285.32, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cccc(F)c3F)cc21
InChIKey: VWAZKVDTVAFBBT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 303.31, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3ccc(F)c(F)c3)cc21
InChIKey: CNILOORZJMPYQB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 303.31, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIKey: KHZQNRIQWQFAPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.31, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: ZUSBTUPJMKDXSP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.76, ALogP 4.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: WTRBRWVNOOZMRV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 62.12, QED 0.68
Compound (SMILES): CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: XJVCASQPSUGYHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.82, ALogP 5.36, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: BXMUAQLRVCWTKG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 376.39, ALogP 4.58, HBA 4, HBD 1, PSA 75.26, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccco2)(c2ccco2)OCC(=O)N3)c1
InChIKey: NDHCTRIUTPITKL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 414.39, ALogP 4.81, HBA 5, HBD 1, PSA 88.4, QED 0.52
Compound (SMILES): O=C1COC(c2ccco2)(c2ccco2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIKey: BOBSETZWYSLPKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 423.83, ALogP 5.59, HBA 4, HBD 1, PSA 64.61, QED 0.47
Compound (SMILES): O=C1COC(c2ccco2)(C(F)(F)C(F)(F)F)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIKey: HVQVUCLPZYCYGH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.77, ALogP 6.15, HBA 3, HBD 1, PSA 51.47, QED 0.46
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccco2)(C(F)(F)C(F)(F)F)OCC(=O)N3)c1
InChIKey: VFYNKRVUEOCUDH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.34, ALogP 5.37, HBA 4, HBD 1, PSA 75.26, QED 0.53
Compound (SMILES): CC1(C)OCC(=S)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIKey: WBQIRTDPYKHPNA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 319.38, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CC(C)C1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: MQKFQQKZVWPIOR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.55, ALogP 6.09, HBA 4, HBD 1, PSA 45.05, QED 0.52
Compound (SMILES): CC1=NCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: NUKNRAGNGWQDEM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 676.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.74, ALogP 3.91, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O)NO
InChIKey: KGTWEQFPQUGRSO-JYRVWZFOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.35, ALogP 2.38, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)NO
InChIKey: BYXVDISJXDFOJO-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 294.29, ALogP 0.93, HBA 6, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
InChIKey: LDSAGOKBOKCGGG-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.27, ALogP 1.51, HBA 5, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)CCCNC(=O)c2ccc(-c3n[nH]c4ccccc34)cc2)CC(C)(C)N1O
InChIKey: AJVVSRRTUAYVTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.61, ALogP 4.27, HBA 5, HBD 4, PSA 110.35, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)nn2)CC1
InChIKey: ICOZIEPSZZFGLW-UYRXBGFRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.47, ALogP 2.21, HBA 8, HBD 2, PSA 103.6, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2F)CC1
InChIKey: OXQOQHSVEUWGMX-STZFKDTASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.48, ALogP 3.56, HBA 6, HBD 2, PSA 77.82, QED 0.47
Compound (SMILES): CN1CCN(c2ncc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cn2)CC1
InChIKey: XUQQUBWFYNEDMS-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.47, ALogP 2.21, HBA 8, HBD 2, PSA 103.6, QED 0.48
Compound (SMILES): CN1CCN(c2cnc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cn2)CC1
InChIKey: TZNOCQCHSXXNOR-ODLFYWEKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.47, ALogP 2.21, HBA 8, HBD 2, PSA 103.6, QED 0.48
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1sccc1-n1cccc1
InChIKey: HAWGHXJHNDVCGX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.49, ALogP 1.79, HBA 10, HBD 3, PSA 150.92, QED 0.44
Compound (SMILES): c1ccc(Oc2ccc(Nc3ccnc4ccccc34)cc2)cc1
InChIKey: CHAYZJWZKSNHRQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 312.37, ALogP 5.77, HBA 3, HBD 1, PSA 34.15, QED 0.52
Compound (SMILES): COc1cc2nccc(Nc3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)c2cc1OC
InChIKey: GKYBQAYLLPHLMG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.92, ALogP 5.76, HBA 6, HBD 1, PSA 80.76, QED 0.37
Compound (SMILES): COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(C)=O)cc2c1
InChIKey: NSBGMKWKODVOIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 3.44, HBA 3, HBD 1, PSA 62.4, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCNCC1
InChIKey: FSVUGYFGMKVKHY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 290.75, ALogP 2.65, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): Cc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: LSPJUAJSSRTWNY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 475.01, ALogP 3.01, HBA 6, HBD 0, PSA 75.51, QED 0.53
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WDOQRMZARYWHDS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.01, ALogP 3.64, HBA 6, HBD 0, PSA 92.58, QED 0.53
Compound (SMILES): Cc1nc(C)n2c1CN(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O
InChIKey: VMJJUUSOTIBUQR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 515.04, ALogP 3.95, HBA 6, HBD 0, PSA 92.58, QED 0.51
Compound (SMILES): Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: IOPAWTDJMUKCAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 502, ALogP 2.71, HBA 7, HBD 0, PSA 95.82, QED 0.53
Compound (SMILES): Cl.c1ccc2c(c1)nnn2N=C1NCCN1
InChIKey: PQTLYIHAQZRWMS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 84633.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 202.22, ALogP -0.26, HBA 4, HBD 2, PSA 67.13, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIKey: HVAUUPRFYPCOCA-SANMLTNESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.69, ALogP 5.62, HBA 7, HBD 0, PSA 94.12, QED 0.07
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-PZJWPPBQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: CDSAMNVLRSHLPN-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.15, ALogP 2.3, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
InChIKey: KOKJMSXPORVHQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.35, ALogP 2.82, HBA 3, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LECPFGFXSROPAT-LAEPLEHTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Displacement of biotin-labeled pep-JIP1 from GST fused JNK1 by DELFIA assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 855.99, ALogP -4.02, HBA 12, HBD 13, PSA 377.66, QED 0.02