lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([19F])cc1)NO
InChIKey: LVPDNYLMHLHWBD-SOBICPSLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full-length HDAC6 using fluorophore conjugated substrate by fluorescence assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.31, ALogP 2.61, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1
InChIKey: KFNXSASJRFOSHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.45, ALogP 2.23, HBA 6, HBD 1, PSA 113.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FRVJLOGJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
InChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human B-lymphoblastoid cell microsomal CYP2A6 assessed as coumarin 7-hydroxylation preincubated for 5 mins with substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.35, ALogP 2.04, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: LCFXRSKBJWQHON-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE-delta (unknown origin) by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)CN)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ULKIEJUPHQMXQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.6, ALogP 0.48, HBA 11, HBD 2, PSA 139.62, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NOXQEXHGLFKCLC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 497.63, ALogP 0.87, HBA 11, HBD 2, PSA 139.62, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: IRYPRNBFNRSBFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.66, ALogP 1.26, HBA 11, HBD 2, PSA 139.62, QED 0.51
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mlk1
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 498.61, ALogP 0.9, HBA 11, HBD 2, PSA 133.83, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LKRMPKDNVLEEJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinositide-3-phosphate product formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.64, ALogP 1.29, HBA 11, HBD 2, PSA 133.83, QED 0.51
Compound (SMILES): CCC(O)[C@@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-AAFJCEBUSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-PYUWXLGESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CCC(O)[C@H](CC)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VFEDEOUBYBLDKN-VYRBHSGPSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 397.53, ALogP 3.62, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C
InChIKey: XHPNYYOUZWOWNT-ATNAJCNCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.55, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: SQUNXPPTEPGMQR-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.5, ALogP 3.38, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: SCACHXWSWJBIHG-DZGCQCFKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: SCACHXWSWJBIHG-HIFRSBDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Kinase Assay: The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): Cc1ccc(O)cc1CC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey: ZXFBTQCKAZQQFA-CNIJLMKKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 398.63, ALogP 6.68, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C
InChIKey: HEUHMWCGNUTYFR-SOVKOMHZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human AXL
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.64, ALogP 7.27, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3CCOCC3)C[C@@H]21
InChIKey: VGWOOKCYUNUQRH-HGHGUNKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells assessed as rubidium efflux after 4 hrs by atomic absorbance spectrometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.55, ALogP 5.99, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIKey: IINJMWYMLCBENL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 1.96, HBA 7, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
InChIKey: UKMNXWVOVNJJBT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 3.22, HBA 5, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCCCCCCCn1sc2ccccc2c1=O
InChIKey: WVGPLHUTLSZSGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counting
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.41, ALogP 4.42, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: WMWGEXYVYKDABP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 15 mins by competitive enzyme immunoassay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 623.82, ALogP 8.59, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UPZUHYMBTUUPML-QPSCCSFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIKey: DFQGDHBGRSTTHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 637.85, ALogP 8.98, HBA 7, HBD 1, PSA 86.47, QED 0.14
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C)cn3)cc2)nc1
InChIKey: IRQIBOAVBGKTBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 607.82, ALogP 8.89, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIKey: RXIYTLYKWJVLSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated TXB2 production in human whole blood after 30 mins by competitive enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.78, ALogP 8.72, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIKey: IVUXLLAISPCXRU-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 by chemotaxis functional assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: NMYGSMGORGHTCL-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 613.08, ALogP 8.13, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: LIDOPKHSVQTSJY-VMEIHUARSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 384.28, ALogP 4.41, HBA 3, HBD 1, PSA 65.78, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: OEFFTIMBYVFOPK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]WAY100635 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.39, ALogP 2.92, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): COc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: OSBMHRHGAFUBCG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]WAY100635 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 358.41, ALogP 2.93, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O
InChIKey: ARWLTZWIOYRTKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O
InChIKey: IBPGEEKFYIPLRV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 2.17, HBA 5, HBD 2, PSA 100.68, QED 0.84
Compound (SMILES): Oc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: SXICCGPFVRVNMD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]WAY100635 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 344.39, ALogP 2.62, HBA 5, HBD 1, PSA 45.17, QED 0.93
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1
InChIKey: NAIGOHVHPOGNLZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]WAY100635 from dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 329.37, ALogP 2.31, HBA 5, HBD 0, PSA 37.83, QED 0.81
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: FLGSVBQCPOVGER-VNZMSGEBSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C by Michaelis-Menten equation analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 569.08, ALogP 2.57, HBA 6, HBD 1, PSA 108.79, QED 0.51
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O
InChIKey: ZWIXEQBDJMFCMN-DHHNQDMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: UKTFKKQZZNIQCZ-QIDJRYDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.14, ALogP 3.36, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: XBPLNMSLGBYKCW-UFKXBGGNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3cc(F)ccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZQYBOOXPGDXABH-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3ccccc3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: PSZITIHCSQMWAU-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 474.59, ALogP 4.63, HBA 4, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIKey: UCWXKESNYRGXEW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 504.61, ALogP 4.64, HBA 5, HBD 2, PSA 104.39, QED 0.36
Compound (SMILES): COc1ccc2nc(-c3ccc(-c4nc5ccccn5c4NC(C)(C)C)cc3)[nH]c2c1
InChIKey: DEFXWAXUKYOGRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1
InChIKey: MCNAJLPLCULBOJ-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)nc2ccccn12
InChIKey: IHFCIYLSNBQPNH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4nc5ccccn5c4NC(C)(C)C)c3)[nH]c2c1
InChIKey: ISCVINRUZPXLTR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): c1cc(-c2cn3ccccc3n2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: GXKGMHZDCDTBEX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 310.36, ALogP 4.54, HBA 3, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: BUKQLTRSESWIRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.35, ALogP 4.68, HBA 3, HBD 1, PSA 45.98, QED 0.51
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: ZYBLHCIRPQDYGD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.39, ALogP 4.55, HBA 4, HBD 1, PSA 55.21, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1
InChIKey: HWDKGVNMSGILAJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP Swedish K595N and M596L double mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by whole cell assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.34, ALogP 4.82, HBA 3, HBD 1, PSA 45.98, QED 0.5
Compound (SMILES): NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: DMXIHKQKBYZIHM-YJMZUNRSSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.18, ALogP -1.51, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: LICJTUNARIJHIA-IHSDMGMISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.39, ALogP 0.23, HBA 10, HBD 4, PSA 150.44, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccco2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: WZMZNAJEULZIAX-GKZLCFLNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.33, ALogP -0.24, HBA 10, HBD 4, PSA 163.58, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)s2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: FIPHJPFARGHAMP-ILFRQTMCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 452.29, ALogP 0.99, HBA 10, HBD 4, PSA 150.44, QED 0.46
Compound (SMILES): NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: DMXIHKQKBYZIHM-YJMZUNRSSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 388.18, ALogP -1.51, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: LICJTUNARIJHIA-IHSDMGMISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.39, ALogP 0.23, HBA 10, HBD 4, PSA 150.44, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccco2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: WZMZNAJEULZIAX-GKZLCFLNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.33, ALogP -0.24, HBA 10, HBD 4, PSA 163.58, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)s2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: FIPHJPFARGHAMP-ILFRQTMCSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.29, ALogP 0.99, HBA 10, HBD 4, PSA 150.44, QED 0.46
Compound (SMILES): NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: DMXIHKQKBYZIHM-YJMZUNRSSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.18, ALogP -1.51, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: LICJTUNARIJHIA-IHSDMGMISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.39, ALogP 0.23, HBA 10, HBD 4, PSA 150.44, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccco2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: WZMZNAJEULZIAX-GKZLCFLNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.33, ALogP -0.24, HBA 10, HBD 4, PSA 163.58, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)s2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: FIPHJPFARGHAMP-ILFRQTMCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 452.29, ALogP 0.99, HBA 10, HBD 4, PSA 150.44, QED 0.46
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: YPDWGKSFVMASOZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.46, ALogP 4.01, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2[nH]c(=O)c3cccn3c2c1)C1CC1
InChIKey: MIKAKZKNMYZLDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.4, ALogP 1.7, HBA 4, HBD 1, PSA 74.65, QED 0.79
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIKey: WKEYMNLZBZKLOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.39, ALogP 4.22, HBA 3, HBD 3, PSA 69.81, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(F)c(C)c3)cc2)c2c(N)noc12
InChIKey: ACNCCUVYXQGPKZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccn3)ccnc2c1
InChIKey: SZALFSTUDMTGGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O
InChIKey: GQHMZZXJWGPHDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.3, ALogP 3.05, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): Cn1cc(C(CN)c2cncc(C=Cc3ccncc3)c2)c2ccccc21
InChIKey: SJDGHXXYFFXVPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.46, ALogP 4.23, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIKey: OWFXKTOLFUQPDJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 449.51, ALogP 5.08, HBA 5, HBD 4, PSA 109.14, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1
InChIKey: GSXRCPJTNIGKSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 455.59, ALogP 5.59, HBA 5, HBD 4, PSA 106.06, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCC#N)c2)n1
InChIKey: DILZQOYOWSNWDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.55, ALogP 5.22, HBA 5, HBD 3, PSA 111.84, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN(C)C)cnc(N)c34)cc2)c1
InChIKey: NRGYZNJPCGRCLV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.59, ALogP 5.41, HBA 5, HBD 3, PSA 83.28, QED 0.36
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: BQWACEUCYSZDBQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.3, ALogP 3.04, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FBWWNLBZZFVRQY-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.28, ALogP 5.31, HBA 3, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(NC(=O)c2csc3ncnc(N)c23)cc1
InChIKey: QPORZABOFXPRHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): c1ccc(COc2ccc(Nc3ncnc4ccccc34)cc2)cc1
InChIKey: CQXFMKMVOOUGSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.39, ALogP 4.95, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: WPHKIQPVPYJNAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.55, ALogP 5.18, HBA 7, HBD 4, PSA 118.09, QED 0.26
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: YPDWGKSFVMASOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.46, ALogP 4.01, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2[nH]c(=O)c3cccn3c2c1)C1CC1
InChIKey: MIKAKZKNMYZLDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.4, ALogP 1.7, HBA 4, HBD 1, PSA 74.65, QED 0.79
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIKey: WKEYMNLZBZKLOG-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.39, ALogP 4.22, HBA 3, HBD 3, PSA 69.81, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(F)c(C)c3)cc2)c2c(N)noc12
InChIKey: ACNCCUVYXQGPKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccn3)ccnc2c1
InChIKey: SZALFSTUDMTGGL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O
InChIKey: GQHMZZXJWGPHDA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.3, ALogP 3.05, HBA 5, HBD 2, PSA 71.09, QED 0.69