lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b CDK8
Measurement: IC50 = 3175 nM (pChEMBL 5.5)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-KIT expressed in insect cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Selectivity interaction (Quantitative chemical proteomics (cell-based phosphorylation and proliferation assays in Hs578t cells)) EUB0000147b FER
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant FGFR2 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant RET expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b LCK
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-KIT expressed in insect cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Selectivity interaction (Quantitative chemical proteomics (cell-based phosphorylation and proliferation assays in Hs578t cells)) EUB0000147b MAP2K5
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant FGFR2 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b MET
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Selectivity interaction (Quantitative chemical proteomics (cell-based phosphorylation and proliferation assays in Hs578t cells)) EUB0000147b MET
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Enzyme activity (tracer assay)) EUB0000147b SRC
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Quantitative chemical proteomics (cell-based phosphorylation and proliferation assays in Hs578t cells)) EUB0000147b SRC
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of wild-type human partial length MER (R557 to L884 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-Met in human Hs-578T cells
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to UFO in human Hs-578T cells
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding affinity to FER in human Hs-578T cells
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Binding affinity to MAP2K5 in human Hs-578T cells
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin) using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 in human Hs-578T cells
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild-type human partial length PDGFRA (V575 to D1002 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC in human Hs-578T cells
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Displacement of kinase tracer 236 from GST-tagged Mer (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Displacement of kinase tracer 236 from GST-tagged Tyro3 (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of kinase tracer 236 from GST-tagged Axl (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of kinase tracer 236 from GST-tagged Met (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Displacement of kinase tracer 236 from GST-tagged Aurora B (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL in human HeLa cells incubated for 1 hr by ELISA
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Displacement of kinase tracer 236 from GST-tagged LCK (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 636.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Displacement of kinase tracer 236 from GST-tagged SRC (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Displacement of kinase tracer 236 from GST-tagged CDK8 (unknown origin) assessed as inhibition constant incubated for 1 hr by HTRF based TR-FRET assay
Measurement: IC50 = 3175 nM (pChEMBL 5.5)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 788.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Tyro 3, Axl, and Mer: For evaluation of inhibitory activities of the compounds according to the present invention on Tyro 3, Axl, and Mer, the following test was carried out.The specific test method followed the method provided by Cisbio. The compounds of the examples were prepared at various concentrations, followed by addition of Tyro 3, Axl, or Mer and substrate peptides, and then ATP was added to initiate a reaction. After 1 hour, the reaction was stopped by addition of a solution containing EDTA. Thereafter, the amount of phosphorylated peptides was measured. Here, the phosphorylated peptides were treated with an europium (Eu)-labeled antibody recognizing phosphorylated peptides, and then after 1 hour, excited by irradiation of the light of a wavelength of 320 or 340 nm using an Envision Reader. The amount of light emitted at 665 nm was measured to investigate the degrees of inhibition of TAM receptors. The TAM receptor inhibitory activities (IC50 values) of the respective compounds were analyzed using the GraphPad Prism program, and tabulated in Tables 1 to 3 below. LDC1267 (CAS no. 1361030-48-9, Calbiochem), which is a TAM receptor inhibitor compound, was used as a positive control.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Tyro 3, Axl, and Mer: For evaluation of inhibitory activities of the compounds according to the present invention on Tyro 3, Axl, and Mer, the following test was carried out.The specific test method followed the method provided by Cisbio. The compounds of the examples were prepared at various concentrations, followed by addition of Tyro 3, Axl, or Mer and substrate peptides, and then ATP was added to initiate a reaction. After 1 hour, the reaction was stopped by addition of a solution containing EDTA. Thereafter, the amount of phosphorylated peptides was measured. Here, the phosphorylated peptides were treated with an europium (Eu)-labeled antibody recognizing phosphorylated peptides, and then after 1 hour, excited by irradiation of the light of a wavelength of 320 or 340 nm using an Envision Reader. The amount of light emitted at 665 nm was measured to investigate the degrees of inhibition of TAM receptors. The TAM receptor inhibitory activities (IC50 values) of the respective compounds were analyzed using the GraphPad Prism program, and tabulated in Tables 1 to 3 below. LDC1267 (CAS no. 1361030-48-9, Calbiochem), which is a TAM receptor inhibitor compound, was used as a positive control.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Verification on Inhibitory Activities of TAM Receptor Inhibiting Compounds on Tyro 3, Axl, and Mer: For evaluation of inhibitory activities of the compounds according to the present invention on Tyro 3, Axl, and Mer, the following test was carried out.The specific test method followed the method provided by Cisbio. The compounds of the examples were prepared at various concentrations, followed by addition of Tyro 3, Axl, or Mer and substrate peptides, and then ATP was added to initiate a reaction. After 1 hour, the reaction was stopped by addition of a solution containing EDTA. Thereafter, the amount of phosphorylated peptides was measured. Here, the phosphorylated peptides were treated with an europium (Eu)-labeled antibody recognizing phosphorylated peptides, and then after 1 hour, excited by irradiation of the light of a wavelength of 320 or 340 nm using an Envision Reader. The amount of light emitted at 665 nm was measured to investigate the degrees of inhibition of TAM receptors. The TAM receptor inhibitory activities (IC50 values) of the respective compounds were analyzed using the GraphPad Prism program, and tabulated in Tables 1 to 3 below. LDC1267 (CAS no. 1361030-48-9, Calbiochem), which is a TAM receptor inhibitor compound, was used as a positive control.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 6.644 nM (pChEMBL 8.180000305175781)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: TUXCPGXDTVELQJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as supercoiling of relaxed pNO1 plasmid after 30 mins by SybrGOLD staining based fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 431.04, ALogP 2.82, HBA 3, HBD 4, PSA 111.29, QED 0.56
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12
InChIKey: AHEIEXXGHCSZMY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 467.53, ALogP 4.39, HBA 6, HBD 4, PSA 118.37, QED 0.35
Compound (SMILES): CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-SMFUYQKNSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-VWLOTQADSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-SANMLTNESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-RUZDIDTESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(C)c(=O)c12
InChIKey: GDYRXSSTVQWEKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.74, ALogP 2.17, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(CC#N)c(=O)c12
InChIKey: MHRDQEBECFHPQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.75, ALogP 2.15, HBA 6, HBD 0, PSA 76.5, QED 0.69
Compound (SMILES): CCOC(=O)Cn1c(CCl)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: KFCZZFZHWRYZCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.8, ALogP 2.19, HBA 7, HBD 0, PSA 79.01, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(Cc3ccccc3)c(=O)c12
InChIKey: WCNLLNDBSXSPSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 364.84, ALogP 3.68, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: HBBIMUYGJVVTFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.29, ALogP 1.56, HBA 5, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: VEBNIPFYFNFOLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.32, ALogP 1.95, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: LPLPNEWLIAANFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 2.34, HBA 5, HBD 1, PSA 72.8, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: HAMGHOACBOZHCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 1.57, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: DJHBGQBYQMJXOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 1.56, HBA 7, HBD 0, PSA 85.73, QED 0.73
Compound (SMILES): CCOC(=O)Cn1c(COC)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: UTETXDQMQGLQQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 356.38, ALogP 1.6, HBA 8, HBD 0, PSA 88.24, QED 0.62
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: VPVLWONHOQDNJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.42, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: VROMCDFNQWHRII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 1.96, HBA 6, HBD 0, PSA 61.94, QED 0.74
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: KWFIYDUIDXAZPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 1.95, HBA 7, HBD 0, PSA 85.73, QED 0.72
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC(=O)OCC
InChIKey: AWVZCSVJBCNSSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.41, ALogP 1.99, HBA 8, HBD 0, PSA 88.24, QED 0.59
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: XTVNBESVMFQDMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.44, ALogP 3.48, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)[nH]c(=O)c12
InChIKey: DNRLUTGXMYSIOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.38, ALogP 3.03, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1ccc(NCc2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: CNIGNUKXCCTKGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 345.41, ALogP 3.34, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)[nH]c(=O)c12
InChIKey: QYZFRWNAPRKQJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.38, ALogP 2.73, HBA 6, HBD 3, PSA 95.83, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12
InChIKey: XQKYJDYADZREHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.39, ALogP 2.73, HBA 6, HBD 3, PSA 112.9, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(C)c(=O)c12
InChIKey: GKFQSRYIMRKLID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 3.04, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(C)c(=O)c12
InChIKey: IICWNJPHHWGZMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.41, ALogP 2.75, HBA 7, HBD 2, PSA 84.97, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(CC#N)c(=O)c12
InChIKey: GNPPHVGDKVZGND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.42, ALogP 3.03, HBA 7, HBD 1, PSA 88.53, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(CC#N)c(=O)c12
InChIKey: RMFGGIYCDSQFTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.42, ALogP 2.73, HBA 8, HBD 2, PSA 108.76, QED 0.51
Compound (SMILES): CCN(CC)Cc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: CVZHFLWZATXHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.39, ALogP 2.26, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c12
InChIKey: VKAQIFJXKGCGST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.4, HBA 5, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c12
InChIKey: ZVLNHLKIRREHJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 1.25, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): CCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: VCUTUPKVQSSUTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: RXTNVGURVJDDNQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
InChIKey: UKTICNMOUVEYRR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 527.59, ALogP 5.25, HBA 6, HBD 2, PSA 69.73, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: LZDLAOSZVOKASQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.55, ALogP 5.21, HBA 5, HBD 1, PSA 57.7, QED 0.46