lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to human MAPK14 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
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: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Binding constant for PRKCI 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 Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to human MAPK14 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 945 nM (pChEMBL 6.03000020980835)
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Binding constant for p38-delta 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: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
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: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 566 nM (pChEMBL 6.25)
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-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
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: Binding affinity to human SRC incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 2.754 nM (pChEMBL 8.5600004196167)
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: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding constant for MEK1 kinase domain
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
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: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
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: 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 > 10000 nM (pChEMBL 5)
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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
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: Binding affinity to human SRC incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
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: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Binding constant for GRK1 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: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by 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: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
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 Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding affinity to human YES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3.715 nM (pChEMBL 8.430000305175781)
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 Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Binding constant for NEK4 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: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
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: 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 = 3175 nM (pChEMBL 5.5)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 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: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
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 Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding affinity to human YES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
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: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
Assay: Binding constant for CDKL5 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 CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
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: 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 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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 9001.6 nM (pChEMBL 5.050000190734863)
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: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
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: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to human ZAK incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
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: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Binding constant for S6K1 kinase domain
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
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: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
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: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to human ZAK incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
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 ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding constant for ULK1 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: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
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: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
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 human N-terminal his tagged unphosphorylated native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Binding constant for DYRK2 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: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
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: 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 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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 207 nM (pChEMBL 6.679999828338623)
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: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
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 human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by 0.5 mM ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
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: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
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: 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 > 10000 nM (pChEMBL 5)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 79.3 nM (pChEMBL 7.099999904632568)
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 CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
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 = 39553 nM (pChEMBL 4.400000095367432)
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 human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by 5 mM ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding constant for CASK 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: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 27250.2 nM (pChEMBL 4.570000171661377)
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: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
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/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of native BCR-ABL T315I mutant autophosphorylation in mouse BaF3 cells incubated for 6 hrs by immunoblot analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding constant for CDC2L5 kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
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: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
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), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse DPP-4 using Gly-Pro-AMC as substrate measured after 5 mins by CF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
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: Crk-like protein (SINGLE PROTEIN), Mus musculus
UniProt: P47941
Assay: Inhibition of CrkL in mouse BaF3 cells harbouring BCR-ABL1 T315I mutant measured after 6 hrs by immunoblotting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 PRP4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q13523
Assay: Binding constant for PRP4 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: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
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 = 1947 nM (pChEMBL 5.710000038146973)
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 human DPP-4 using gly-pro-pNA as substrate assessed as inhibition constant
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 16 nM (pChEMBL 7.800000190734863)
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: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of NanoLuc-fused FMS (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Binding constant for CDKL2 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
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: Cytochrome c1, heme protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P08574
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: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12174.2 nM (pChEMBL 4.920000076293945)
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: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
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 WT Abl (unknown origin) assessed as inhibition of phosphorylation using biotin-EAIYAAPFAKKK-amide as substrate preincubated for 5 mins followed by [gamma-32P]ATP addition
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(K663Q) kinase domain
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
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: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance 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: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
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 M244V mutant (unknown origin) assessed as inhibition of phosphorylation using biotin-EAIYAAPFAKKK-amide as substrate preincubated for 5 mins followed by [gamma-32P]ATP addition
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
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: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
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
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: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
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 G250E mutant (unknown origin) assessed as inhibition of phosphorylation using biotin-EAIYAAPFAKKK-amide as substrate preincubated for 5 mins followed by [gamma-32P]ATP addition
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 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: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
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