lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-D835Y autophosphorylation in human MV4-11 cells measured after 2 hrs by Western blot analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) phosphorylation in human SEMK2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA/B 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 = 2624.8 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA/B 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 = 2512.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA/B 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 = 1648.7 nM (pChEMBL 5.78000020980835)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA/B 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 = 5889.4 nM (pChEMBL 5.230000019073486)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA/B in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 2291.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA/B in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 2957.9 nM (pChEMBL 5.53000020980835)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope tagged JAK2 kinase domain (828 to 1132 residues) (unknown origin) using peptide substrate by fluorescence based assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: Kd = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper technology
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1xPBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1xPBS, 0.05% Tween 20, 0.5 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation and measured after 15 mins by flow cytometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signaling pathway in human THP-1 cells assessed as reduction in IL-4 induced STAT6 phosphorylation preincubated for 2 hrs followed by IL-4 addition and measured after 10 mins by HTRF method
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human TF-1 cells assessed as reduction in GM-CSF induced STAT5 phosphorylation preincubated for 2 hrs followed by GM-CSF addition and measured after 10 mins by HTRF method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of c-MET (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 37.28 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET in human MKN-45 cells assessed as reduction in HGF-mediated autophosphorylation
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as reduction in IL6-induced STAT1 phosphorylation in CD4+ T cells preincubated with compound for 30 mins followed by IL-6 addition and measured after 20 mins by flow cytometry analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72