lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)noc12
InChIKey: MTCHQDWUHQADSY-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 410.38, ALogP 5.01, HBA 5, HBD 3, PSA 102.41, QED 0.44
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: QYGMZFLXMWJYRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: RYAVJHIPOWNWDE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.43, ALogP 4.58, HBA 5, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12
InChIKey: XMFUGSRATNLPRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.62, ALogP 4.67, HBA 6, HBD 1, PSA 92.42, QED 0.35
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-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 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1
InChIKey: CDZPSYGUMJXDLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.48, ALogP 4.19, HBA 7, HBD 1, PSA 71.49, QED 0.49
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-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 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XYXLUJQBBIBJFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.52, ALogP 5.25, HBA 5, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12
InChIKey: XNEPVLVYFUGJLF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.5, ALogP 4.22, HBA 6, HBD 2, PSA 80.9, QED 0.52
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-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 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): Oc1ccc(Nc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: VIJBEUTVNBPGIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.39, ALogP 4.6, HBA 5, HBD 5, PSA 101.4, QED 0.34
Compound (SMILES): CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21
InChIKey: YMSZHISTTIUBDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.37, ALogP 4.87, HBA 6, HBD 0, PSA 61.15, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)noc12
InChIKey: MTCHQDWUHQADSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.38, ALogP 5.01, HBA 5, HBD 3, PSA 102.41, QED 0.44
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: QYGMZFLXMWJYRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: RYAVJHIPOWNWDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.43, ALogP 4.58, HBA 5, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12
InChIKey: XMFUGSRATNLPRM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.62, ALogP 4.67, HBA 6, HBD 1, PSA 92.42, QED 0.35
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1
InChIKey: CDZPSYGUMJXDLL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 4.19, HBA 7, HBD 1, PSA 71.49, QED 0.49
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XYXLUJQBBIBJFV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.52, ALogP 5.25, HBA 5, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12
InChIKey: XNEPVLVYFUGJLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 380.5, ALogP 4.22, HBA 6, HBD 2, PSA 80.9, QED 0.52
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): Oc1ccc(Nc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: VIJBEUTVNBPGIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 4.6, HBA 5, HBD 5, PSA 101.4, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)noc12
InChIKey: MTCHQDWUHQADSY-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 5.01, HBA 5, HBD 3, PSA 102.41, QED 0.44
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: QYGMZFLXMWJYRJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12
InChIKey: XMFUGSRATNLPRM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.62, ALogP 4.67, HBA 6, HBD 1, PSA 92.42, QED 0.35
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XYXLUJQBBIBJFV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.52, ALogP 5.25, HBA 5, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): Oc1ccc(Nc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: VIJBEUTVNBPGIU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 359.39, ALogP 4.6, HBA 5, HBD 5, PSA 101.4, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)noc12
InChIKey: MTCHQDWUHQADSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 5.01, HBA 5, HBD 3, PSA 102.41, QED 0.44
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: QYGMZFLXMWJYRJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XYXLUJQBBIBJFV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 5.25, HBA 5, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): Oc1ccc(Nc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: VIJBEUTVNBPGIU-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 359.39, ALogP 4.6, HBA 5, HBD 5, PSA 101.4, QED 0.34
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN)c3)cc12
InChIKey: ZYTFPHRVOZXPGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5248 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.32, ALogP 2.27, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 1362 residues) expressed in baculovirus infected insect cells using histone H4 peptide as substrate by alpha screen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1
InChIKey: HTROFVQKJODSCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 535.65, ALogP 6.13, HBA 7, HBD 3, PSA 108.06, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): COc1ncccc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIKey: ZZYJYARFROLMSV-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.48, ALogP 2.43, HBA 8, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIKey: UOQJIVSXCQDZMH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 321.79, ALogP 3.27, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): OC(c1cccc(Cl)c1)c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: DXXROYBYPLFSMK-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  14202 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 334.81, ALogP 4.97, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): COCN1C=Nc2cccc3cccc1c23
InChIKey: UAWXNRPOFPKIDF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 212.25, ALogP 2.92, HBA 3, HBD 0, PSA 24.83, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1cccc(F)c1
InChIKey: YLRGTGGRSQXFLM-ZHACJKMWSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: SUESNUKVIXYMNM-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 447.37, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccc(C(F)(F)F)cc3F)n2)cc1
InChIKey: NEVYYESHILCBMO-FPYGCLRLSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.26, ALogP 5.2, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JWVDQOMCVWAOOG-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  655 nM (pChEMBL 6.184000015258789)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CCC2[C@]1(C)CCC[C@@](C)(C(=O)O)C1C[C@@H]3O
InChIKey: VVTDDOIRDLEBIN-XYOZUXSBSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49796 nM (pChEMBL 4.302999973297119)
Descriptors: MW 332.44, ALogP 3.19, HBA 3, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: WQVGBYADNVGPLO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 521.58, ALogP 4.9, HBA 10, HBD 1, PSA 107.26, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C(=O)NCc2cccc(Cl)c2)[nH]n1
InChIKey: CMYXFPSPHBCEGV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 376.24, ALogP 4.32, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc1
InChIKey: XFOKAXDYYBBYGJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  9930 nM (pChEMBL 5.002999782562256)
Descriptors: MW 457.53, ALogP 3.54, HBA 6, HBD 2, PSA 87.97, QED 0.38
Compound (SMILES): Clc1cccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2)c1
InChIKey: WVXFYEUWSJYRDA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.7, ALogP 6.01, HBA 2, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIKey: ZTVNRCQJNOFPGA-MQAARBLVSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 390.48, ALogP 2.73, HBA 5, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2C2CCCC2)CC1
InChIKey: IJDMLVWSNZHWJA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.62, ALogP 5.42, HBA 8, HBD 1, PSA 84.89, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIKey: IQDQYAZDRCWSTK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  71700 nM (pChEMBL 4.144000053405762)
Descriptors: MW 336.46, ALogP 1.63, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: RGTZPMQQOVPWHT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7570 nM (pChEMBL 5.120999813079834)
Descriptors: MW 467.36, ALogP 4.23, HBA 6, HBD 0, PSA 104.96, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)c2cnn3cc(Br)cnc23)sc2c1CCC2
InChIKey: NHAJJXZYWKNZQS-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 388.25, ALogP 3.17, HBA 6, HBD 1, PSA 83.08, QED 0.73