lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IVCDMZNEXSTYPU-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 635.32, ALogP -0.26, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc(F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CHNFEKRMOKHRTP-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 635.32, ALogP -0.26, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZZVKCNXEXXPUFN-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 696.23, ALogP 0.37, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccc(I)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BSXYCTKWYPJKSC-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 743.23, ALogP 0.21, HBA 13, HBD 7, PSA 268.89, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc(I)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XUECUURNOIRWRO-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 743.23, ALogP 0.21, HBA 13, HBD 7, PSA 268.89, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccc([N+](=O)[O-])c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VRMSKJWDXHXVTC-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.33, ALogP -0.49, HBA 15, HBD 7, PSA 312.03, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FDWSSYHSADJRQV-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 662.33, ALogP -0.49, HBA 15, HBD 7, PSA 312.03, QED 0.06
Compound (SMILES): COc1ccc(CCCO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: NIHFTZIOZPMEPG-VDHUWJSZSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 647.36, ALogP -0.39, HBA 14, HBD 7, PSA 278.12, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccnc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HSMPKTMBTKQCEP-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 618.32, ALogP -1, HBA 14, HBD 7, PSA 281.78, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccncc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GDYLVBZFJDZQBP-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 618.32, ALogP -1, HBA 14, HBD 7, PSA 281.78, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccsc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: SGLXVPVUSHCSPV-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 623.36, ALogP -0.33, HBA 14, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): C#CCCCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CYLHTYSEZSCXEN-OJAKKHQRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 565.26, ALogP -1.62, HBA 13, HBD 7, PSA 268.89, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: MXBRGZVUXNVHNI-CWJKEVGVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 667.39, ALogP 0.76, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): N#CC(CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1)(c1ccccc1)c1ccccc1
InChIKey: YWGARZGMLXLDKP-JMJGKCIBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 718.44, ALogP 0.87, HBA 14, HBD 7, PSA 292.68, QED 0.07
Compound (SMILES): C#CCCNC(=O)COc1ccc(CCCO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: XFDQWGJBBWWSOY-RLLPEYFOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 742.46, ALogP -0.88, HBA 15, HBD 8, PSA 307.22, QED 0.04
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCNC(=O)COc5ccc(CCCO/N=c6/ccn([C@@H]7O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]7O)c(=O)[nH]6)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: CYHLQEIGNQACKC-FDZRIHCXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1401.13
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCn1cc(CCNC(=O)COc2ccc(CCCO/N=c3/ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c(=O)[nH]3)cc2)nn1
InChIKey: IKFGJXBDIZQEHP-NJFIWEGUSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1388.01
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OCCCc5ccccc5)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: FNDQFKHGGXLPEC-MQCKZRQRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells by functional assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 923.5, ALogP -2.09, HBA 22, HBD 10, PSA 408.97, QED 0.04
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc/c(=N/OCCCc4ccccc4)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QMCHGCVSODSXDQ-ZHELWVPESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells by functional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.7
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCC(=O)O
InChIKey: VKGGBLHFFRIHKZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Competitive inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4521 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.25, ALogP 4.2, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc2ccccc2o1
InChIKey: PKATVOJAZAXYKC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Competitive inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.39, ALogP 3.27, HBA 5, HBD 3, PSA 100.8, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: IPQVHKNNVQDDIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 1.07, HBA 9, HBD 0, PSA 106.34, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: PKFKDKFVTUQROS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 0.73, HBA 9, HBD 1, PSA 115.13, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: XWGMUVNKTWJMLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.48, ALogP 1.15, HBA 9, HBD 0, PSA 112.33, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: ALRLDERWXNXYAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.51, ALogP 2.31, HBA 8, HBD 0, PSA 103.1, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GGYXTPXLKRXQEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 1.92, HBA 8, HBD 0, PSA 103.1, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QZCILLNIARLUIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 1.12, HBA 9, HBD 1, PSA 115.13, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: JJYNPGHQGVEEBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 0.37, HBA 9, HBD 2, PSA 137.91, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QUEUNRRRUROGBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.55, ALogP 0.74, HBA 10, HBD 1, PSA 124.36, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AGPXNGZWLCRYJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 0.4, HBA 9, HBD 2, PSA 132.12, QED 0.59
Compound (SMILES): Cc1nn(C)c2nnc(S(C)(=O)=O)nc12
InChIKey: VSPGUBFMZHURBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 227.25, ALogP -0.53, HBA 7, HBD 0, PSA 90.63, QED 0.65
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccccc3)nc12
InChIKey: LBOQXFNECWMQQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 240.27, ALogP 1.81, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)nc2)c(C)c1
InChIKey: LPHVQLUOXSQBIZ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.57, ALogP 4.26, HBA 6, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): Cc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIKey: PIUWNHSAIGGEMZ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 462.62, ALogP 5.04, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccccc2)c(C)c1
InChIKey: AGWBORIZLLWBNO-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.59, ALogP 4.73, HBA 5, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cncnc2)c(C)c1
InChIKey: RDKUWKQHYBBWNX-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 450.57, ALogP 3.52, HBA 7, HBD 2, PSA 101.8, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccnc2)c(C)c1
InChIKey: VYFMOCBMVCTLNE-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 449.58, ALogP 4.12, HBA 6, HBD 2, PSA 88.91, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(Cl)cc2)c(C)c1
InChIKey: VCQHAAIFVBBOLJ-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.04, ALogP 5.38, HBA 5, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)c(C)c2)c(C)c1
InChIKey: PSMGISUWNBDOLL-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1
InChIKey: SHBLCUUJYNQTSS-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.62, ALogP 5.04, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNc2cccc3c2cnn3-c2ccc(F)cc2)C(C)C)c(C)c1
InChIKey: HBDNUMAGHBETOL-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.64, ALogP 5.5, HBA 5, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIKey: DVESYWZMHCDLRA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: GAWBCIJNUIGZPQ-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.59, ALogP 5.39, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(COc2cccc3c2cnn3-c2ccc(F)cc2)C(F)(F)F)c(C)c1
InChIKey: CWOMBRTYXRPCNC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.54, ALogP 5.38, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
InChIKey: NUUMMLYSKRRLTQ-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.63, ALogP 4.27, HBA 8, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1
InChIKey: MKMJTAAVJXMHJQ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.66, ALogP 4.6, HBA 8, HBD 2, PSA 117.63, QED 0.35
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3ccccc3[nH]2)c[nH]1
InChIKey: LCRLPZUQHUDMCT-HWKANZROSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.32, ALogP 1.92, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1
InChIKey: HFMHYLCYABPWMX-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.31, ALogP 2.06, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MBYAMJFNDALRJQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: JBVRKZZSTULWTO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 330.82, ALogP 2.24, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: XDJFTOOYWJXAAZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 0, PSA 50.6, QED 0.84
Compound (SMILES): O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: UWHBCOHEASCLEA-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.37, ALogP 0.88, HBA 4, HBD 1, PSA 61.34, QED 0.85
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: JXEMNKCPYYRJQQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 281.34, ALogP 2.97, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): COc1nc(-c2ccncc2)sc1C(N)=O
InChIKey: NEDWQIXHNDQOOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 235.27, ALogP 1.31, HBA 5, HBD 1, PSA 78.1, QED 0.87
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CBKKASDTPQWIOV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.23, ALogP 4.28, HBA 4, HBD 1, PSA 68.87, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1C(F)(F)F
InChIKey: TVWGRFWTJOWJTO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F
InChIKey: DJULSRMGLSGPAV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 333.32, ALogP 2.23, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: DDHMZMZQNLXNGY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.82, ALogP 2.91, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CN(C)c1nc(-c2ccnc(N)n2)sc1C(N)=O
InChIKey: AMZPDXTVDDMRNP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 264.31, ALogP 0.35, HBA 7, HBD 2, PSA 111.02, QED 0.83
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCc2ccc(Br)cc2)c1
InChIKey: NXPQSFVKBBHKOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 511.44, ALogP 5.21, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1)c1ccccc1
InChIKey: ZBOLBANDASCDQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: NWKUYTHJFNHGBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.97, ALogP 6.36, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: GYHKHLIPGJBUBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 453.97, ALogP 6.06, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: VYBGLOQAJNUSCH-BDURURIASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 38320 nM (pChEMBL 4.420000076293945)
Descriptors: MW 469.56, ALogP -0.76, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: LHTBQWWRIIBNDM-MGMDSTOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 29670 nM (pChEMBL 4.53000020980835)
Descriptors: MW 485.56, ALogP -1.06, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: JCAKOIZWQPRZTF-BOKRKPFNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 31540 nM (pChEMBL 4.5)
Descriptors: MW 519.58, ALogP -0.87, HBA 8, HBD 5, PSA 180.16, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: RMYZEOWLVWLIPJ-VMESOOAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 35860 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.6, ALogP -1.35, HBA 9, HBD 5, PSA 180.16, QED 0.18
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: GXSCUJTUGROEHG-GEUPQXMHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 18420 nM (pChEMBL 4.739999771118164)
Descriptors: MW 489.98, ALogP -0.42, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NBOWPBKPMMPMSS-HDHUNYPFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 24730 nM (pChEMBL 4.610000133514404)
Descriptors: MW 524, ALogP -0.22, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: JZRSOQPDBXCRJZ-XJPBFQKESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 508.02, ALogP -0.71, HBA 8, HBD 5, PSA 170.93, QED 0.2
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3
InChIKey: WQFPRNRSNLQWLT-REZTVBANSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.54, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/COCCNC1C2CC3CC(C2)CC1C3
InChIKey: FVZPGVBNMYKFPJ-REZTVBANSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 331.54, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIKey: NWEHEPXTNMPJSH-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.45, ALogP 2.92, HBA 4, HBD 2, PSA 88.71, QED 0.86
Compound (SMILES): CSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N
InChIKey: NMLYRXXREIIYKN-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 2, PSA 88.71, QED 0.72
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
InChIKey: OWXGOHWYUAIZNU-UNMCSNQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 402.5, ALogP 2.63, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
InChIKey: ZBEHEQLBNJJNRN-ACRUOGEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 374.44, ALogP 1.89, HBA 5, HBD 3, PSA 108.94, QED 0.74
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H](O)CCN4)cc3)ccc2C1=O
InChIKey: XXVWENSFIHCLPM-ONTIZHBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 418.5, ALogP 1.6, HBA 5, HBD 3, PSA 105.46, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1
InChIKey: MGOYHCLHZFUGJC-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.47, ALogP 3.44, HBA 4, HBD 2, PSA 102.7, QED 0.84
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
InChIKey: YEOQUBBPBNJOAA-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 349.43, ALogP 2.41, HBA 4, HBD 2, PSA 88.14, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
InChIKey: NNUFRZJZOXVZIT-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 374.44, ALogP 2.28, HBA 5, HBD 2, PSA 111.93, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)c1
InChIKey: VUCFAFRVHRIURK-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 427.53, ALogP 1.82, HBA 6, HBD 2, PSA 122.28, QED 0.72
Compound (SMILES): CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O
InChIKey: ALYPEORYGVOPDI-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 418.5, ALogP 2, HBA 5, HBD 2, PSA 108.45, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HPGDXHOKQNTRIC-FQEVSTJZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 361.49, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc([C@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HPGDXHOKQNTRIC-HXUWFJFHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 14390 nM (pChEMBL 4.840000152587891)
Descriptors: MW 361.49, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(O)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: UYRPOLYEPACPCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.48, ALogP 3.32, HBA 5, HBD 3, PSA 98.05, QED 0.62
Compound (SMILES): Cc1ccnc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: NRRPWROZZNIOKD-NRFANRHFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.48, ALogP 3.7, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1ccnc(CCc2cccc([C@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: NRRPWROZZNIOKD-OAQYLSRUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.48, ALogP 3.7, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: ZFHITWHLDPDYFG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.52, ALogP 3.33, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)n2)c1
InChIKey: HDTLSUGSWFASAI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc([C@@H](CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-QGZVFWFLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 19417 nM (pChEMBL 4.710000038146973)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc([C@H](CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-KRWDZBQOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 68520 nM (pChEMBL 4.159999847412109)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)nccn23)cc(OC)c1OC
InChIKey: XUVQDOKJUZEZAL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.41, ALogP 2.26, HBA 8, HBD 0, PSA 70.35, QED 0.68
Compound (SMILES): COCCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: AYDUTYVLGUMPSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.38, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): COCCn1cc(-c2cnc3c(N4CCOCC4)nccn23)cn1
InChIKey: BKZYWKFEJFIZRM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 1.08, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: PUQWEBBQCAJHCT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of N-terminal His6-tagged mouse NAT2 R127G mutant expressed in Escherichia coli Rosetta(DE3)pLysS cells
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.5, ALogP 3.98, HBA 5, HBD 2, PSA 92.34, QED 0.64