lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Septin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Exosome RNA helicase MTR4 (SINGLE PROTEIN), Homo sapiens
UniProt: P42285
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Binding constant for EPHA1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36