lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Ins receptor (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: GGTFGDYZXJIORI-VGWTUOLASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.71, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC12CCC(COc3cccc(-c4cn([C@H]5C[C@@H](CO)C5)c5ncnc(N)c45)c3)(CC1)O2
InChIKey: RCXOHBIYCKGQFU-XALROXTMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.54, ALogP 4.1, HBA 7, HBD 2, PSA 95.42, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: CBQODGRJHHJAEC-MDSHCDAHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 521.69, ALogP 3.79, HBA 8, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1
InChIKey: FMTQHAXNHBODDV-FYWDEPLMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.65, ALogP 3.64, HBA 8, HBD 1, PSA 98.74, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: DAUUMCBTWTZUHH-DWLFOUALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 495.65, ALogP 3.25, HBA 8, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: GDQNZUACBYERBG-NMHAHAAISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 534.64, ALogP 3.78, HBA 8, HBD 1, PSA 98.74, QED 0.51
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OCC34CCC(CC3)O4)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: JAXCPMZZRNLZBU-ITXHVEOOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OC[C@@H]3CCCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: IBNKSXIAHXMVFB-NSHGMRRFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OCC3CCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: VGNWOUPRNLJGIM-JJTKIYQPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.61, ALogP 3, HBA 8, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OCC56CCC(CC5)O6)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YOTQLOMFEGZDSX-NMHAHAAISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.64, ALogP 3.78, HBA 8, HBD 1, PSA 98.74, QED 0.51
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-SVFBPWRDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: ZGWCTFPWFCDXAF-WMQCIHAUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(OC[C@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: ZGWCTFPWFCDXAF-JRGCBEDISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 5602 nM (pChEMBL 5.25)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: AZQQNVIGOOLLIA-RMWMHFENSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccccc21
InChIKey: XRSTYYOHZLYFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccccc1S(N)(=O)=O)C(=O)N2
InChIKey: TUXHHWIOOMDVJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(F)cc21
InChIKey: ZMVOXYKBYRJRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: DCPSPYCURGYUMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: CQQYSYQQCITAPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1
InChIKey: GBQPIFXTSIPGHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(F)cc32)c1
InChIKey: AIOQJXVVPPNIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: RQDVODJHIRKKFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIKey: VHMRTDMHGBJAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1
InChIKey: RLXJPHKQQNQNJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NYAFQWXPHNYXPC-VKAVYKQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.35, ALogP 1.43, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: KKVKSERGDMUXRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Oc1nc(Oc2cnn(CCN3CCOCC3)c2)nc2cnccc12
InChIKey: GHYRIRPRPLDPMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant N-terminal FLAG-tagged Tev-KDM4C (1 to 366 residues) (unknown origin) using K3K9me3 as substrate preincubated for 10 mins followed by substrate addition by rapid fire demethylase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 1.05, HBA 9, HBD 1, PSA 98.42, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](n2cc(Oc3nc(O)c4ccncc4n3)cn2)C1
InChIKey: DQKJPEFRHKBNRV-NSHDSACASA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant N-terminal FLAG-tagged Tev-KDM4C (1 to 366 residues) (unknown origin) using K3K9me3 as substrate preincubated for 10 mins followed by substrate addition by rapid fire demethylase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.43, ALogP 1.32, HBA 9, HBD 1, PSA 123.33, QED 0.69
Compound (SMILES): Oc1nc(Oc2cnn([C@@H]3CCCN(Cc4ccccc4)C3)c2)nc2cnccc12
InChIKey: CCZFELUQXWMJLX-QGZVFWFLSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.55
Compound (SMILES): N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3
InChIKey: XTTNXYOVGZYVFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 214.23, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C#N)cnn2c1OC
InChIKey: NIROIUUITQXVHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP 1.48, HBA 5, HBD 0, PSA 63.21, QED 0.76
Compound (SMILES): CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: KRXWJZIHQRIGSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin)
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.39, ALogP 2.64, HBA 6, HBD 1, PSA 91.77, QED 0.78
Compound (SMILES): CC(C)Cn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
InChIKey: NVCPEMIYZIDHEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human PC9 cells assessed as reduction in demethylation of H3K4me3 after 120 hrs by AlphaLisa assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.39, ALogP 2.54, HBA 6, HBD 1, PSA 91.77, QED 0.8
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM3A (2 to 1322 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM3A (2 to 1322 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIKey: GJWPNPLANZERGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 349 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 322.41, ALogP 0.37, HBA 6, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(CNCc2nccn2C/C=C/c2ccccc2)c1
InChIKey: KTXRFMCORGKUII-QPJJXVBHSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 348.41, ALogP 2.98, HBA 5, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): O=C(O)c1cnnc(CNCC(=O)N2CCCCC2)c1
InChIKey: ROLOXANLBFDXOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 278.31, ALogP 0.28, HBA 5, HBD 2, PSA 95.42, QED 0.8
Compound (SMILES): CCN1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: SESICOAOPDFZFN-GFCCVEGCSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 291.35, ALogP 1.13, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): c1ccc([C@@H]2C[C@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: UWKWONWZZNIVDX-FCHUYYIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.48, ALogP 4.04, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: LUISFHAUPRIBEE-JKSUJKDBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.38, ALogP 2.47, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-XFCANUNOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using MAO substrate incubated for 1 hr by MAO-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)OCCO3)ccc21
InChIKey: DOXWONJORCPBRL-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.54, ALogP 6.13, HBA 3, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21
InChIKey: DPVGXUNWCVEIGT-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.68, ALogP 7.57, HBA 3, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: ZEBPEUMIMQCCQD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.46, ALogP 5, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: UKOIJXMXVPKISB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.47, ALogP 4.85, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21
InChIKey: JXRXCNLMYXMJBB-HIXSDJFHSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.47, ALogP 4.99, HBA 4, HBD 2, PSA 79.12, QED 0.43
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3ccc(CCC(=O)O)cc3)ccc21
InChIKey: WLKBQTWVLLDSGD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.5, ALogP 5.64, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)OCCO3)ccc21
InChIKey: DFTYJVMZQNRUIU-KPKJPENVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.52, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21
InChIKey: LOBZKCODPZKVDD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.54, ALogP 5.3, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(CCC(=O)O)cc3)ccc21
InChIKey: YXVUTSFSLVWNLF-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 5.28, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)SCCS3)ccc21
InChIKey: XMAZZFRPGGTZPU-KPKJPENVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.66, ALogP 6.81, HBA 3, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
InChIKey: HOUMKQOYHWVXDO-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 440.67, ALogP 6.73, HBA 3, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc(CCC(=O)O)cc3)ccc21
InChIKey: WCHWNJSOINAPDZ-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 400.54, ALogP 4.89, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(CC(=O)O)cc3)ccc21
InChIKey: BTDWGEWFAMYFFS-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3cccc(CC(=O)O)c3)ccc21
InChIKey: QAUHGDOVQAPERZ-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc(CC(=O)O)cc3)ccc21
InChIKey: KKSJTCFCBMZBTB-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.51, ALogP 4.5, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3cccc(CC(=O)O)c3)ccc21
InChIKey: LYYSQVHKYHHSFD-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.51, ALogP 4.5, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(=O)CC2
InChIKey: XEOPKTLMBFFTMC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 529.06, ALogP 5.6, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(=O)C2(C)C
InChIKey: KEXUJWAAERQROS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 529.06, ALogP 5.6, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(O)CC2
InChIKey: JIPHDNRTCIBUTG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.08, ALogP 5.39, HBA 8, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(O)C2(C)C
InChIKey: DBJXQMDAIFLJAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.08, ALogP 5.39, HBA 8, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/O)CC2
InChIKey: DLZCCQFNABDGIZ-AWSUPERCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.08, ALogP 5.86, HBA 9, HBD 3, PSA 125.8, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/NC(C)=O)CC2
InChIKey: VSDUCKLXBOURDZ-KVQDIILNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 585.13, ALogP 5.52, HBA 9, HBD 3, PSA 134.67, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/NC(N)=O)CC2
InChIKey: HLXVNSXZZFVZLJ-PPFNPFNJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 586.12, ALogP 5.06, HBA 9, HBD 4, PSA 160.69, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/NC(=N)N)CC2
InChIKey: BVIAHDDZYFNPKK-QCFMCPCVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.13, ALogP 4.87, HBA 9, HBD 5, PSA 167.47, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/N1CCN(C)CC1)CC2
InChIKey: YGWRLCLAUPOHOX-PNFNHJRFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 626.23, ALogP 5.64, HBA 10, HBD 2, PSA 112.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/N1CCOCC1)CC2
InChIKey: GZWDPVIODHNNES-KJFHWCLQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 613.18, ALogP 5.72, HBA 10, HBD 2, PSA 118.04, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\NC(C)=O)C2(C)C
InChIKey: QAMCTSUGODOACP-KVQDIILNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 585.13, ALogP 5.52, HBA 9, HBD 3, PSA 134.67, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\NC(N)=O)C2(C)C
InChIKey: GHSPDHNQBYYRPD-PPFNPFNJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 586.12, ALogP 5.06, HBA 9, HBD 4, PSA 160.69, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\NC(=N)N)C2(C)C
InChIKey: LSCDZQIBQGIXAQ-QCFMCPCVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 585.13, ALogP 4.87, HBA 9, HBD 5, PSA 167.47, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C
InChIKey: HRJNXIYDEXHXQM-PNFNHJRFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 626.23, ALogP 5.64, HBA 10, HBD 2, PSA 112.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCOCC1)C2(C)C
InChIKey: PFSMCDKQRZABAK-KJFHWCLQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.18, ALogP 5.72, HBA 10, HBD 2, PSA 118.04, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(N)CC2
InChIKey: VVTGYZYHWDWRMP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 530.09, ALogP 5.36, HBA 8, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C
InChIKey: WMLFTPJTSQTLNL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 530.09, ALogP 5.36, HBA 8, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(NC(=O)CO)C2(C)C
InChIKey: MDXFROBQUMMBCD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 588.13, ALogP 4.51, HBA 9, HBD 4, PSA 142.54, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(NC(=O)CN(C)C)C2(C)C
InChIKey: PAPRNXKXHZHNHV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 615.2, ALogP 5.08, HBA 9, HBD 3, PSA 125.55, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C
InChIKey: BPVJQFHJSHSVCL-SDXDJHTJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 329.38, ALogP 1.74, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: XMQBOAWMBGORTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21
InChIKey: BHTGILRQQGLDTH-JXAWBTAJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 333.34, ALogP 1.57, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: SIBLIOXEJPMNIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: YFJSMGRSYXMILP-JXAWBTAJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.8, ALogP 2.08, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: KTVOFKWADZCVBB-JXAWBTAJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.25, ALogP 2.19, HBA 4, HBD 1, PSA 92.83, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIKey: UHYFAOQEGGHJEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: YUTOWHVJOWFFPO-VKAVYKQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 360.35, ALogP 1.34, HBA 6, HBD 1, PSA 135.97, QED 0.65
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RGKMKULXFZOUPF-XRGYSQAUSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1
InChIKey: SXYLITRDEAEYTJ-GJZVSPAWSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.77, ALogP 7.52, HBA 3, HBD 1, PSA 38.69, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: MHXXAZLCVMJKPJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.51, ALogP 4.97, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NCc1ccccc1
InChIKey: PULWYSDHOXHDQV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.45, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: WUKUWTPQBFXVJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.91, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: YFPKASSCFCWWBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 433.51, ALogP 4.76, HBA 3, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NC(C)(C)CO
InChIKey: GBVNBSORGOMGLF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): COCCOCCNC(=O)C1c2cc(F)ccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: BPSOBLSKOWSARC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 448.92, ALogP 3.56, HBA 4, HBD 1, PSA 67.87, QED 0.56