lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: FCFCKXRIIJSOQS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.37, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: CSZJMIWRCUIPRP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.35, ALogP 5.16, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: VMXPJBULZRPIDC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 418.34, ALogP 5.46, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: XESKVJLHQVMKDM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.4, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: KLFVWQCQUXXLOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Antagonist activity at rat TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.39, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: XRLYOQUZFMGNLG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.35, ALogP 5.79, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: WITPDKRAOQLDAQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.42, ALogP 5.68, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: INTVALPMLGGYMJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.42, ALogP 5.35, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: LZITYSWDKXUWGU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.44, ALogP 6.35, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: QIUSOZVVUNACMK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.38, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: XNBIGDMMYPSJKD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.33, ALogP 4.7, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: ZWJCADAIXONELP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 368.79, ALogP 5.21, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIKey: PMBJDRDVGOODQQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 413.24, ALogP 5.32, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
InChIKey: XAQAAHVYUOHIBS-HSSGTREWSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 312.31, ALogP 4.7, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc1OC
InChIKey: QSBSKGGCIQUCLV-VWSODTIPSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 352.39, ALogP 4.15, HBA 5, HBD 2, PSA 75.99, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: GSBDUTHOKTVXIB-YOYBCKCWSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 516.55, ALogP 5.08, HBA 8, HBD 2, PSA 111.52, QED 0.21
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2cccc(F)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: OQXZBFFAZBYYPH-JMQWPVDRSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.48, ALogP 5.2, HBA 6, HBD 2, PSA 93.06, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: HLOCCTXKJAGYGH-YDWXAUTNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 474.48, ALogP 5.2, HBA 6, HBD 2, PSA 93.06, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=Cc2ccc(C=O)c(C=O)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: ATWDJGVPCOPJAE-GNXRPPCSSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 540.57, ALogP 5.29, HBA 8, HBD 0, PSA 105.2, QED 0.12
Compound (SMILES): CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
InChIKey: UXGCGDAMTXPIIJ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 233.22, ALogP 2.16, HBA 4, HBD 0, PSA 77.28, QED 0.26
Compound (SMILES): CC(=O)C(=Cc1ccc([N+](=O)[O-])o1)C(C)=O
InChIKey: IFWNPTXNTNCGTO-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 223.18, ALogP 1.75, HBA 5, HBD 0, PSA 90.42, QED 0.25
Compound (SMILES): CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(C)=O
InChIKey: YOPMSDPIOQUWFE-WQLSENKSSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 263.25, ALogP 2.13, HBA 5, HBD 0, PSA 86.51, QED 0.2
Compound (SMILES): CCOC(=O)/C(=C\C=C(\C(C)=O)C(=O)OCC)C(C)=O
InChIKey: IZOZMBGYMBYBDN-OXAWKVHCSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 282.29, ALogP 1.14, HBA 6, HBD 0, PSA 86.74, QED 0.23
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)O[C@H](C)CCC/C=C\CC2
InChIKey: CSTJKZDRULMTKA-RYWCDNDXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.39, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): C[C@@H]1CCCCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: NFEVFCAOVZCHBN-LLVKDONJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.35, ALogP 3.54, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)O[C@H](C)CCCCCCC2
InChIKey: PIQRQWIURJQPNE-CYBMUJFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 362.42, ALogP 3.98, HBA 6, HBD 0, PSA 78.9, QED 0.58
Compound (SMILES): CCC(=O)Oc1cc2c(c(OC(=O)CC)c1)C(=O)O[C@H](C)CCCCCCC2
InChIKey: NXPNFPYSNSBNCP-OAHLLOKOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 31720 nM (pChEMBL 4.5)
Descriptors: MW 390.48, ALogP 4.76, HBA 6, HBD 0, PSA 78.9, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc3c(c(OS(=O)(=O)c4ccc(C)cc4)c2)C(=O)O[C@H](C)CCCCCCC3)cc1
InChIKey: XDNBSHDAIYZZKU-HSZRJFAPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 586.73, ALogP 6.28, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCC2
InChIKey: BPDCEUVYPYQDMJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.37, ALogP 3.2, HBA 6, HBD 0, PSA 78.9, QED 0.61
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCC2
InChIKey: OPYUMOYXDATHNQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.4, ALogP 3.59, HBA 6, HBD 0, PSA 78.9, QED 0.6
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCC2
InChIKey: WZVXGNPFGYVCOY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.42, ALogP 3.98, HBA 6, HBD 0, PSA 78.9, QED 0.58
Compound (SMILES): CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2
InChIKey: YJVCOVKCTYVELW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat mineralocorticoid receptor-ligand binding domain expressed in AH109 yeast cells co expressing pGADT7-hSRC-1 by two hybrid assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.45, ALogP 4.37, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
InChIKey: BCNKEBQQBXYCHE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: O86309
Assay: Inhibition of Mycobacterium smegmatis NAT using isoniazed substrate by acetyl-coA hydrolysis assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 346.43, ALogP 2.41, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccc(C3CCCC3)cc2)C1=O
InChIKey: WULAWOWBKGPGCA-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: O86309
Assay: Inhibition of Mycobacterium smegmatis NAT using isoniazed substrate by acetyl-coA hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.43, ALogP 2.41, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): c1ccc(C2=Nc3ccccc3C2C2CCN(c3ccccc3)CC2)cc1
InChIKey: SKANGXDRVLBYBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.48, ALogP 5.82, HBA 2, HBD 0, PSA 15.6, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(CC(O)CO)c(OC)c1
InChIKey: ZPRQZUALRQVYOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.49, ALogP 2.96, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
InChIKey: ULGZDMOVFRHVEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N/OCOCCOC)C(C)C(O)C1(C)O
InChIKey: RXZBMPWDPOLZGW-QZJDNAQXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1
InChIKey: UMNUGEIXQBLVCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 479.34, ALogP 2.49, HBA 7, HBD 1, PSA 103.91, QED 0.55
Compound (SMILES): CC/N=C(\c1ccc(OC)c(OC)c1)N1CCCc2cc(C3=NNC(=O)SC3C)ccc21
InChIKey: NNDBXESVYQQFSH-WJTDDFOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 452.58, ALogP 4.47, HBA 6, HBD 1, PSA 75.52, QED 0.54
Compound (SMILES): O=C(NCCO)C1CCC(c2ncc(-c3cccc(C(F)(F)F)c3)[nH]2)CC1
InChIKey: VKIXPTPAIVWSBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.4, ALogP 3.48, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): COc1ccc(C2CCN(CCN3CCOc4ccccc43)CC2)cc1OC
InChIKey: CNSNHQYINIOGJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.5, ALogP 3.78, HBA 5, HBD 0, PSA 34.17, QED 0.76
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CC3CCC(C2)N3c2ccccc2)cc1
InChIKey: IUDRMGZXAUQZQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 378.52, ALogP 6.75, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cccnc2)cc1
InChIKey: CHDSRMIDIQABTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 4.59, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): Cc1cn2c(N)c(Cl)cc(C(=O)NCC3CCN(CC(C)C)CC3)c2n1
InChIKey: ISKHMDNIWXPUGR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 377.92, ALogP 2.98, HBA 5, HBD 2, PSA 75.66, QED 0.84
Compound (SMILES): CCOP(=O)(Sc1ccccc1)Sc1ccccc1
InChIKey: AWZOLILCOUMRDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.38, ALogP 5.72, HBA 4, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O
InChIKey: OMHNNPPNYKUGBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.73, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
InChIKey: AGOYDEPGAOXOCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(C)c2cc1OC
InChIKey: TXBBUZOFVGAXEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 388.47, ALogP 2.08, HBA 7, HBD 1, PSA 85.81, QED 0.69
Compound (SMILES): CCC1=C(C)CC(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIKey: YTQSVAKKJXBNDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 489.64, ALogP 3.23, HBA 5, HBD 3, PSA 121.44, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3NC2CC2)cc1
InChIKey: HWADWMAQVCHLHJ-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 441.48, ALogP 3.11, HBA 7, HBD 3, PSA 122.96, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HYWCKSHSBGMFFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: URDDZDCIBYBQCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.39, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HIPNUROOFUMNSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: JMGGKSDCWLBOEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.33, ALogP 2.74, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXVDXKAAWAFSQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.36, ALogP 2.99, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NRYURYQHEDZXCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.39, ALogP 3.38, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NXJOSCHYVJGECZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 317.41, ALogP 3.77, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: MUXDEPJZTGSJRX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.86, ALogP 4.42, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1
InChIKey: CYKFTVJFFDBXPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)sc1C
InChIKey: YETLEIOGLMOZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.47, ALogP 4.39, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nccs2)cc1
InChIKey: LJUVWYLIGBZNCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.41, ALogP 3.17, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
InChIKey: QKTXEHDRNNYFGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.44, ALogP 3.78, HBA 5, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
InChIKey: IRTVOPAITAMEDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1
InChIKey: MZEMISAYOIRJDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.86, ALogP 4.42, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)ccc1NC(=O)CC(C)(C)C
InChIKey: NJBNIWCMOWPAQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.44, ALogP 3.78, HBA 5, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2nccs2)ccc1NC(=O)CC(C)(C)C
InChIKey: NLVRAFZOIMAUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1Cl
InChIKey: GZDQVVAHFIVIHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.86, ALogP 4.42, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1F
InChIKey: ZUWCDFFJCAABHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.4, ALogP 3.91, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
InChIKey: KEUJAGGJGBWRFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2nccs2)cc(Cl)c1NC(=O)CC(C)(C)C
InChIKey: NLAQJDDYBPPBIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.89, ALogP 4.73, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): COc1c(C(=O)Nc2nccs2)ccc(NC(=O)CC(C)(C)C)c1F
InChIKey: LNUKUKIGALSKPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C1CCc2c(Br)cccc21
InChIKey: UVVYFYLSZIMKMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.06, ALogP 2.58, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HSJXVJRZFPZLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 181.15, ALogP 1.63, HBA 4, HBD 0, PSA 61.6, QED 0.49
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)CCC2
InChIKey: OZQPZHZGJWHZRU-XYOKQWHBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: LBEKFAUAYVGHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 220.06, ALogP 2.36, HBA 3, HBD 1, PSA 52.32, QED 0.58
Compound (SMILES): C=CCNc1scnc1S(=O)(=O)c1ccccc1
InChIKey: QLQXZGSSALZPDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 280.37, ALogP 2.57, HBA 5, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): O=C(c1ccncc1)c1ccc(Cl)cc1
InChIKey: YMTFKKLFLLAFNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 217.66, ALogP 2.97, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCc2ncccc21
InChIKey: RKYPEHTYXRPKFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase K103N mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.25, ALogP 2.41, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC(=S)NC1C
InChIKey: UQXOKGOTLAFZOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 BH10 isolate reverse transcriptase Y181C mutant expressed in Escherichia coli BL21(DE3)
Measurement: Kd = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 200.26, ALogP 0.3, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): Nc1cccc(-c2ccccc2)n1
InChIKey: XDWUSBKLDNVDDQ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 763000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 170.21, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC(=O)c1ccccc1OCC(=O)Nc1ccccc1C
InChIKey: FLECIUXSQGTPNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay
Measurement: Kd = 800000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 283.33, ALogP 3.22, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FEKTZPSVQNGSAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 320.37, ALogP 1.66, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): Cc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: GNWBPOGSKVCFLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay
Measurement: Kd = 800000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 324.41, ALogP 3.31, HBA 5, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ILKFSEKZOCZUAW-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.36, ALogP 4.74, HBA 7, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1[N+](=O)[O-]
InChIKey: CRTRBRWOZKROSF-DHDCSXOGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.36, ALogP 3.72, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1
InChIKey: ULYXEPBWPBZBRQ-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.39, ALogP 3.51, HBA 9, HBD 1, PSA 134.07, QED 0.32
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIKey: IJNPJRCNSKGAMS-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.37, ALogP 3.59, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: ZRKIDFSLYHMIMN-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.36, ALogP 4.74, HBA 7, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N
InChIKey: KIDJXKQSXIIWGM-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.37, ALogP 3.59, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C#N
InChIKey: IKFSJCWVARURCZ-SXGWCWSVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.37, ALogP 3.68, HBA 6, HBD 1, PSA 88.42, QED 0.84
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C#N
InChIKey: NSRYXEWCGRFDCD-IUXPMGMMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.38, ALogP 3.55, HBA 7, HBD 1, PSA 112.21, QED 0.81
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C#N
InChIKey: XQBANWONVASVTD-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Cl)c1
InChIKey: JATLXGAUZPZTKI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 419.84, ALogP 4.25, HBA 7, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: USOPBKQVIILZGG-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.8, ALogP 5.48, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Cl
InChIKey: UXTBLXFEAYTTKH-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.82, ALogP 4.34, HBA 6, HBD 1, PSA 88.42, QED 0.79
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Br)c1
InChIKey: VRTYZIVHXJQVBJ-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.29, ALogP 4.36, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Br
InChIKey: PMEAQKGKOGFUOS-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.25, ALogP 5.59, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br
InChIKey: QBHKKRFRXYNYNA-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.27, ALogP 4.45, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1
InChIKey: CDGHAZKBGHJYNI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: YALAXXLVXKLNJR-CHHVJCJISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.36, ALogP 5.85, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIKey: DTWGKFUSEYNFHI-DHDCSXOGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.36, ALogP 4.83, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIKey: QMJFXNAGLVVTMO-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)cc1C(F)(F)F
InChIKey: CKVDHQAVOASGLY-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.39, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MSHURIRUBQBDCB-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C)c1
InChIKey: VLADDWWLIPJKPO-MFOYZWKCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.4, ALogP 3.99, HBA 6, HBD 1, PSA 88.42, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C
InChIKey: NWDLRRPXKAMAND-MFOYZWKCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.4, ALogP 3.99, HBA 6, HBD 1, PSA 88.42, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C#N)c1
InChIKey: HRGNUULTOYCKKF-IDUWFGFVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.38, ALogP 3.55, HBA 7, HBD 1, PSA 112.21, QED 0.81
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(Cl)c1
InChIKey: FRIFUPRPQZWQRD-APSNUPSMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.82, ALogP 4.34, HBA 6, HBD 1, PSA 88.42, QED 0.79
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1
InChIKey: CLCVVXQYMCREMW-SXGWCWSVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.37, ALogP 3.68, HBA 6, HBD 1, PSA 88.42, QED 0.84
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
InChIKey: CEHJREUZXNARDW-JAIQZWGSSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.43, ALogP 4.84, HBA 6, HBD 1, PSA 88.42, QED 0.63