lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of GST tagged Abl H396R mutant (unknown origin) assessed as inhibition of phosphorylation preincubated for 5 mins followed by [gamma-32P]ATP addition
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Binding constant for VRK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant his6-tagged DPP7 (unknown origin) using Nle-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 59830 nM (pChEMBL 4.21999979019165)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST tagged Src (unknown origin) assessed as inhibition of phosphorylation preincubated for 5 mins followed by [gamma-32P]ATP addition
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding constant for DLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12180.8 nM (pChEMBL 4.909999847412109)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of GST tagged Lyn (unknown origin) assessed as inhibition of phosphorylation preincubated for 5 mins followed by [gamma-32P]ATP addition
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Binding constant for MAP3K2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 67410 nM (pChEMBL 4.170000076293945)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
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 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of WT BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of cell growth incubated for 72 hrs by methane-thiosulfonate-based CellTiter96 viability analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Binding constant for PLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Glycine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P41250
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 30390 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of WT BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of tyrosine phosphorylation incubated for 3 hrs by immunoblotting analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Binding constant for IRAK3 kinase domain
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04899
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 38840.1 nM (pChEMBL 4.409999847412109)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
Assay: Binding constant for NDR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) expressed in Sf9 cells using Gly-Pro-AMC substrate
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Binding constant for PIP5K1C kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Binding constant for STK39 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: GTP-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZE4
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of Wistar rat plasma DPP4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 33042.5 nM (pChEMBL 4.480000019073486)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Glycine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P41250
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding constant for TBK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
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 = 2886 nM (pChEMBL 5.539999961853027)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of ob/ob mouse plasma DPP4
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04899
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Binding constant for SGK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human plasma ACE
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Binding constant for SRPK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Putative heat shock protein HSP 90-beta 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q58FF8
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Binding constant for EIF2AK1 kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Isoleucine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSE4
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Hormonally up-regulated neu tumor-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P57058
Assay: Binding constant for HUNK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant C-terminal 6His-tagged DPP-4 expressed in insect cells incubated for 30 mins by TPE-KFPE fluorescent probe-based assay
Measurement: IC50 = 37.96 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
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 = 100 nM (pChEMBL 7)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Binding constant for ULK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding constant for AAK1 kinase domain
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Bos taurus
UniProt: E1BI31
Assay: Inhibition of bovine DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Putative heat shock protein HSP 90-beta 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q58FF8
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 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Binding constant for ICK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
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 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37