lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: KBEAISSUPZOCOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.35, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: JVWYBRODEHTVBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.96, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: KWDAJLCLDANXGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 4.01, HBA 7, HBD 1, PSA 91.8, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: HRWOOOCQADOZGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 5.03, HBA 6, HBD 3, PSA 97.4, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: XENAFWVEGOOYMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 5.04, HBA 7, HBD 3, PSA 106.63, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N(C)c3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: OEYVCQWJXHIRAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 5.07, HBA 7, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: IDNHCMZLIRXIKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.36, HBA 6, HBD 2, PSA 94.6, QED 0.55
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Br)cc4)cc3)c2cc1OC
InChIKey: UHYFEKMYXFEPMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIKey: FMQNPBJPCTVJNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.42, ALogP 5.36, HBA 6, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
InChIKey: GSBPAVURQGLFRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.87, ALogP 5.88, HBA 6, HBD 2, PSA 94.6, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c2cc1OC
InChIKey: LNQQJYGYCYVBCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.43, ALogP 6.1, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)c2cc1OC
InChIKey: FKGPIUWVQHERRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 5.39, HBA 6, HBD 2, PSA 94.6, QED 0.43
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c2cc1OC
InChIKey: WLMMENNFVTVIKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.5, ALogP 6.24, HBA 6, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3)c2cc1OC
InChIKey: HTOJPCQZNLCDOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.5, ALogP 6.24, HBA 6, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
InChIKey: WZLMBXUNTQCPJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.89, ALogP 5.83, HBA 6, HBD 3, PSA 97.4, QED 0.33
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
InChIKey: IYYFKBHIIABFTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.92, ALogP 5.85, HBA 6, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): C=C1CC/C=C(/C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: AKSALEFCWBDVLE-VZDMNDDISA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha activity in human 786-O cells by luciferase assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.57, ALogP 4.93, HBA 7, HBD 0, PSA 88.13, QED 0.32
Compound (SMILES): C=C1C[C@@H](O)/C=C(/C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: BVHUFJCFOXAURN-AJLDZXTQSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha activity in human 786-O cells by luciferase assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 476.57, ALogP 3.9, HBA 8, HBD 1, PSA 108.36, QED 0.35
Compound (SMILES): C=C1CC[C@H](OO)C(=C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: HVAHZTRJIMZNBH-GHBIRHKFSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha activity in human 786-O cells by luciferase assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 492.57, ALogP 4.4, HBA 9, HBD 1, PSA 117.59, QED 0.18
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCC[n+]1cccc2ccccc21
InChIKey: PENYYZJYSXBPOI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.41, ALogP 3.66, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCC[n+]1cccc2ccccc21
InChIKey: ATRVRZOMOPGOST-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 314.43, ALogP 4.05, HBA 0, HBD 0, PSA 7.76, QED 0.39
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCC[n+]1cccc2ccccc21
InChIKey: CTCVESFARVIVOE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.46, ALogP 4.44, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCC[n+]1cccc2ccccc21
InChIKey: GENQOQKDJFTHMQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.51, ALogP 5.22, HBA 0, HBD 0, PSA 7.76, QED 0.3
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIKey: YNPJVSIIZLKGIG-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCOCC[n+]1cccc2ccccc21
InChIKey: WIYYHOZAYWRBEN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.43, ALogP 3.28, HBA 1, HBD 0, PSA 16.99, QED 0.39
Compound (SMILES): C(=C/C[n+]1cccc2ccccc21)\C[n+]1cccc2ccccc21.[Br-].[Br-]
InChIKey: RGWDWYBBLGOKIY-TXOOBNKBSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): C(=C\C[n+]1cccc2ccccc21)\C[n+]1cccc2ccccc21.[Cl-].[Cl-]
InChIKey: QUHDTVPBPZMTCQ-XNOMRPDFSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): [Br-].[Br-].c1ccc(C[n+]2cccc3ccccc32)c(C[n+]2cccc3ccccc32)c1
InChIKey: UWJFKYUVVGCPJQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2cccc3ccccc32)cc(C[n+]2cccc3ccccc32)c1
InChIKey: WYCKVKSKMJLSBI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc2ccc(C[n+]3cccc4ccccc43)cc2c1
InChIKey: RLVIMVBYHWPKNP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.54, ALogP 5.82, HBA 0, HBD 0, PSA 7.76, QED 0.32
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-MPFGFTFXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: SZGSXARYIZZWDD-QSEAXJEQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.24, ALogP 4.75, HBA 4, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: SQSOHXMOQDKTND-DGFSMTLRSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.65, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YBUBNNZIJZMUDV-VLPUBXFQSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 516.65, ALogP 6.86, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1C(=O)c1ccccc1
InChIKey: ARYLVMGDZOPJHY-VAFCPCTKSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 496.65, ALogP 5.77, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIKey: BRHIXTUOQVNYTA-XFANITDESA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 504.76, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: AESPSYLRUAHBTC-JXAWRAAJSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.68, ALogP 6.81, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IITOPJKNNUQEEW-OUDRHHMFSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.64, ALogP 6.36, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)NC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MHCWYJXJHPKLBX-DQGOXJFYSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.66, ALogP 6.75, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WULOIBNYBPVLMK-IKRAPHRESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 370.54, ALogP 3.59, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OJXBUKBKWQOFGZ-KCQAWASRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WGXIPTXZHSOQQB-VPOPLMJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 386.58, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CCCCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: HUYMZYOBXNGSJR-DGFSMTLRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.72, ALogP 6.06, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: OCZSFVBWWMYLHE-XOZDTIMBSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: GCNIAMGXSPUREJ-WCGMZUJWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.66, ALogP 5.28, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN4CCCCC5=C4[C@](C)(CCC5=O)[C@H]3CC[C@]12C
InChIKey: CKPFIIRGMTXXKE-UEQBCOQUSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 426.65, ALogP 5.04, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIKey: GWNYBYFEIPDOHJ-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 290.28, ALogP 0.54, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(CCc2ccccc2)C1=O
InChIKey: NFDWXDVGORJTIB-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.3, ALogP 0.58, HBA 5, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): Cc1ccccc1CN1C(=O)C(=O)N(CCC(N)=O)C1=O
InChIKey: UKWTUQPRYJYYDL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli Thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 289.29, ALogP 0.16, HBA 4, HBD 1, PSA 100.78, QED 0.62
Compound (SMILES): NC(=O)CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
InChIKey: SVQMPTVQTIMYHA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli Thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 309.71, ALogP 0.51, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): NC(=O)CCN1C(=O)C(=O)N(CCc2ccccc2)C1=O
InChIKey: XBDHEZTZVGDRRK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli Thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.29, ALogP -0.1, HBA 4, HBD 1, PSA 100.78, QED 0.58
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4sccc4c3)c12
InChIKey: WBZPDKYVRCJFTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: High ATP Kinase Assay: Usually, test compounds were tested on the same microtiter plate at 11 different concentrations in the range of 20 μM to 0.1 nM (e.g. 20 μM, 5.9 μM, 1.7 μM, 0.51 μM, 0.15 μM, 44 nM, 13 nM, 3.8 nM, 1.1 nM, 0.33 nM, and 0.1 nM) in duplicates for each concentration. The dilution series was prepared separately prior to the assay as 100-fold concentrated stock solutions in DMSO; exact concentrations could vary depending on the pipettor used. For the assay, 50 nl of each stock solution of the test compound in DMSO was pipetted into a black, low-volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 2 μl of a solution of the above FGFR-1 fusion protein in aqueous assay buffer [8 mM MOPS pH 7.0, 10 mM magnesium acetate, 1.0 mM dithiothreitol, 0.05% (w/v) bovine serum albumin (BSA), 0.07% (v/v) Tween-20, 0.2 mM EDTA] was added, and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compound to the enzyme. Then, the kinase reaction was started by the addition of 3 μl of a solution of adenosine triphosphate (ATP, 3.3 mM; final concentration in the 5 μl assay volume=2 mM) and substrate (0.16 μM; final concentration in the 5 μl assay volume=0.1 μM) in assay buffer, and the resulting mixture was incubated for a reaction time of 15 min at 22° C. The concentration of FGFR-1 fusion protein was adjusted depending on the activity of the enzyme lot and was chosen appropriately to have the assay in the linear range (typical concentrations were in the range of 0.05 μg/ml). The reaction was stopped by the addition of 5 μl of a solution of HTRF detection reagents [25 nM streptavidin-XL665 (Cis Biointernational) and 1 nM PT66-Eu-chelate, an europium-chelate labelled anti-phosphotyrosine antibody (Perkin-Elmer; PT66-Tb-cryptate from Cis Biointernational may be used instead), in an aqueous EDTA solution (50 mM EDTA, 0.1% (w/v) BSA in 50 mM HEPES/NaOH pH 7.5)].
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.42, ALogP 4.46, HBA 5, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cc4ccccc4s3)c12
InChIKey: LQZZHQUOTKKDLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: High ATP Kinase Assay: Usually, test compounds were tested on the same microtiter plate at 11 different concentrations in the range of 20 μM to 0.1 nM (e.g. 20 μM, 5.9 μM, 1.7 μM, 0.51 μM, 0.15 μM, 44 nM, 13 nM, 3.8 nM, 1.1 nM, 0.33 nM, and 0.1 nM) in duplicates for each concentration. The dilution series was prepared separately prior to the assay as 100-fold concentrated stock solutions in DMSO; exact concentrations could vary depending on the pipettor used. For the assay, 50 nl of each stock solution of the test compound in DMSO was pipetted into a black, low-volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 2 μl of a solution of the above FGFR-1 fusion protein in aqueous assay buffer [8 mM MOPS pH 7.0, 10 mM magnesium acetate, 1.0 mM dithiothreitol, 0.05% (w/v) bovine serum albumin (BSA), 0.07% (v/v) Tween-20, 0.2 mM EDTA] was added, and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compound to the enzyme. Then, the kinase reaction was started by the addition of 3 μl of a solution of adenosine triphosphate (ATP, 3.3 mM; final concentration in the 5 μl assay volume=2 mM) and substrate (0.16 μM; final concentration in the 5 μl assay volume=0.1 μM) in assay buffer, and the resulting mixture was incubated for a reaction time of 15 min at 22° C. The concentration of FGFR-1 fusion protein was adjusted depending on the activity of the enzyme lot and was chosen appropriately to have the assay in the linear range (typical concentrations were in the range of 0.05 μg/ml). The reaction was stopped by the addition of 5 μl of a solution of HTRF detection reagents [25 nM streptavidin-XL665 (Cis Biointernational) and 1 nM PT66-Eu-chelate, an europium-chelate labelled anti-phosphotyrosine antibody (Perkin-Elmer; PT66-Tb-cryptate from Cis Biointernational may be used instead), in an aqueous EDTA solution (50 mM EDTA, 0.1% (w/v) BSA in 50 mM HEPES/NaOH pH 7.5)].
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.42, ALogP 4.46, HBA 5, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): O=C1C(c2ccc(O)cc2O)=CC(=O)c2c(O)cccc21
InChIKey: BNSSOWPUOMTPDX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.25, ALogP 2.27, HBA 5, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(O)cc2O)C(=O)N1
InChIKey: XGRANFKYXNDTDO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.19, ALogP -0.15, HBA 5, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c(O)ccc(O)c21
InChIKey: WRQMLTKQXMRUIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.25, ALogP 1.68, HBA 7, HBD 5, PSA 135.29, QED 0.4
Compound (SMILES): O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: RUSAERZRWGPBBY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.25, ALogP 2.17, HBA 7, HBD 3, PSA 137.97, QED 0.44
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(CCCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1
InChIKey: WOHAHAIFRBHKOX-COOPMVRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.47, ALogP 3.97, HBA 5, HBD 1, PSA 80.87, QED 0.18
Compound (SMILES): COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
InChIKey: GZRCWJUTTURNJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 52.07, QED 0.63
Compound (SMILES): C[C@H]1C(=O)N(c2ccc([S+]([O-])C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: FMMBZSGUGDMZPC-ZMGDOUPYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.44, ALogP 4.22, HBA 4, HBD 0, PSA 76.57, QED 0.44
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: STPHMZWFHBAVQX-ZDUSSCGKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.44, ALogP 5.2, HBA 4, HBD 0, PSA 53.51, QED 0.42
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(C)(=O)=O)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: JWDCBJLGCVILNA-AWEZNQCLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.47, ALogP 3, HBA 5, HBD 0, PSA 87.65, QED 0.62
Compound (SMILES): O=C1CN(Cc2ccnc3ccccc23)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: RNULMYCFESFLCX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 449.41, ALogP 3.5, HBA 5, HBD 0, PSA 87.65, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: GKQIKYWYJQQLLD-CYBMUJFWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.44, ALogP 3.89, HBA 5, HBD 0, PSA 87.65, QED 0.55
Compound (SMILES): CC1(C)C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: WXNMKLZXAKKCON-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.46, ALogP 4.28, HBA 5, HBD 0, PSA 87.65, QED 0.52
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIKey: VZTJDCKYPWZRFM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.41, ALogP 4.44, HBA 4, HBD 0, PSA 53.51, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCCCC2)c1
InChIKey: QKELEBUCKZOZNT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.54, ALogP 5.43, HBA 5, HBD 0, PSA 56.75, QED 0.42
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCOCC2)c1
InChIKey: SRFRSMVSHJQQRM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.51, ALogP 4.28, HBA 6, HBD 0, PSA 65.98, QED 0.47
Compound (SMILES): CN1CCN(c2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)ccn2)CC1
InChIKey: LPSFUUIFEVVEDP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 4.19, HBA 6, HBD 0, PSA 59.99, QED 0.46
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCNCC2)c1
InChIKey: XWXBFXABLBPSRL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 3.85, HBA 6, HBD 1, PSA 68.78, QED 0.52
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C#N)c1
InChIKey: CHSJKLUHWQMDJL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.42, ALogP 4.31, HBA 5, HBD 0, PSA 77.3, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(=O)O)c1
InChIKey: BOSZLLANMZYROO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.42, ALogP 4.14, HBA 5, HBD 1, PSA 90.81, QED 0.56
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(NS(C)(=O)=O)c1
InChIKey: HABDHZPUSVXZKC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 4706 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.51, ALogP 3.81, HBA 6, HBD 1, PSA 99.68, QED 0.49
Compound (SMILES): CN(C)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: BUVNLSGQKJEXNM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 4501 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.48, ALogP 4.51, HBA 5, HBD 0, PSA 56.75, QED 0.51
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(N)=O)c1
InChIKey: JLIDRJHOEBMXLP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 438.43, ALogP 3.54, HBA 5, HBD 1, PSA 96.6, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(F)c1
InChIKey: KTVQYUJWNKKLCQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 2897 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.4, ALogP 4.58, HBA 4, HBD 0, PSA 53.51, QED 0.32
Compound (SMILES): CCOc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: LGONVZQOLZIGOK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 439.46, ALogP 4.84, HBA 5, HBD 0, PSA 62.74, QED 0.48
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(NC2CCCCC2)c1
InChIKey: ACIXRIVGNFCLEL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 492.57, ALogP 6.19, HBA 5, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): COc1ccc(CNc2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)ccn2)cc1
InChIKey: QBAAIKKMCWIFNY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.57, ALogP 6.06, HBA 6, HBD 1, PSA 74.77, QED 0.28
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2ccccc2)c1
InChIKey: HBNCPNRSSLWJKK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 486.52, ALogP 6.18, HBA 5, HBD 1, PSA 65.54, QED 0.33
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(NCc2ccccc2)c1
InChIKey: VQOBYAUGMNOJKG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 500.55, ALogP 6.05, HBA 5, HBD 1, PSA 65.54, QED 0.32
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Cl)c1
InChIKey: XSQMPJVMCLVIDN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 429.85, ALogP 5.09, HBA 4, HBD 0, PSA 53.51, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: GIADCIFRPQPSAT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 510.54, ALogP 5.79, HBA 6, HBD 1, PSA 91.84, QED 0.4
Compound (SMILES): CNC(=O)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: KRWOKMOAWAHEGJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.46, ALogP 3.8, HBA 5, HBD 1, PSA 82.61, QED 0.55
Compound (SMILES): CCc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: QIZPEEXSTQKRRI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.46, ALogP 5, HBA 4, HBD 0, PSA 53.51, QED 0.5
Compound (SMILES): CC(C)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: LQIDGFNYCCNVDS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.5, ALogP 5.26, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): CNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JCQXXRQZZUXOPX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.45, ALogP 4.48, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CCNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: VGMFSXIEWAKOFX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.48, ALogP 4.87, HBA 5, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N)c1
InChIKey: SPKNFLLCBPBCIV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.42, ALogP 4.02, HBA 5, HBD 1, PSA 79.53, QED 0.61
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIKey: QECCYZYZCPNCFE-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.38, ALogP 2.73, HBA 5, HBD 0, PSA 87.65, QED 0.72
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cccnc1
InChIKey: ZFNZOKGWSPCWFR-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 413.38, ALogP 2.73, HBA 5, HBD 0, PSA 87.65, QED 0.72
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccccn1
InChIKey: ZTLJHIHEBFZORO-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.38, ALogP 2.73, HBA 5, HBD 0, PSA 87.65, QED 0.72
Compound (SMILES): CC1(C)C/C(=N\O)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)N1
InChIKey: IYODNHMEDVODPU-ZVHZXABRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 341.36, ALogP 4.89, HBA 3, HBD 3, PSA 60.41, QED 0.44
Compound (SMILES): CO/N=C1\CC(C)(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c21
InChIKey: KLDKGGLBNXZUKN-MFKUBSTISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.39, ALogP 5.06, HBA 3, HBD 2, PSA 49.41, QED 0.63
Compound (SMILES): CCO/N=C1\CC(C)(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c21
InChIKey: MTAFUPWVPKKRQG-WGOQTCKBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 369.42, ALogP 5.45, HBA 3, HBD 2, PSA 49.41, QED 0.6
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)N1
InChIKey: WAFODAVLOMGAPN-OGLMXYFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human NHDF cells assessed as inhibition of IL-1beta-stimulated AP1 dependent IL-6 repression by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.47, ALogP 6.23, HBA 3, HBD 2, PSA 49.41, QED 0.5
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52