lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: FQIQGTLQUPPSRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 565.83, ALogP 4.11, HBA 7, HBD 3, PSA 108.48, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CCN(CC)CC
InChIKey: QASOHECZVDQOIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 607.91, ALogP 5.28, HBA 7, HBD 3, PSA 108.48, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CCO
InChIKey: VXXSTZLCZOCSDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 552.79, ALogP 3.93, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)COC
InChIKey: URGDWDVOUMUUID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 552.79, ALogP 4.19, HBA 7, HBD 3, PSA 114.47, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CCN1CCCCC1
InChIKey: JLRRXORWMUQGQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 619.92, ALogP 5.42, HBA 7, HBD 3, PSA 108.48, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CCCN(C)C
InChIKey: UDBLADDGFQBCCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 593.88, ALogP 4.89, HBA 7, HBD 3, PSA 108.48, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CO
InChIKey: AYRINFKNJPHSKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 538.76, ALogP 3.54, HBA 7, HBD 4, PSA 125.47, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CCOC
InChIKey: HUFVZUNTJJLXLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 566.82, ALogP 4.58, HBA 7, HBD 3, PSA 114.47, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CN(CC)CC
InChIKey: ZBOCBASKJOBZTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.88, ALogP 4.89, HBA 7, HBD 3, PSA 108.48, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: HRMPHPPMLURQFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.84, ALogP 3.97, HBA 7, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)(C)NC(=O)CN(C)C
InChIKey: DDJVPPJAZUNTIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.44, ALogP 4.23, HBA 7, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)NC(=O)CCN(CC)CC
InChIKey: XKROSFHVZFKVQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 587.49, ALogP 5.01, HBA 7, HBD 3, PSA 108.48, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC(C)NC(=O)CN(C)C
InChIKey: GRBIBILPWGFKCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 579.86, ALogP 4.5, HBA 7, HBD 3, PSA 108.48, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@H](C)NC(=O)CN(C)C
InChIKey: GRBIBILPWGFKCS-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 579.86, ALogP 4.5, HBA 7, HBD 3, PSA 108.48, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H](C)NC(=O)CN(C)C
InChIKey: GRBIBILPWGFKCS-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 579.86, ALogP 4.5, HBA 7, HBD 3, PSA 108.48, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(CC)NC(=O)CN(C)C
InChIKey: OIPVBSQFFJQZSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 559.44, ALogP 4.23, HBA 7, HBD 3, PSA 108.48, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C(COC)N(C)C
InChIKey: XOJPXZWMZWFJFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 575.44, ALogP 3.47, HBA 8, HBD 3, PSA 117.71, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C(CO)N(C)C
InChIKey: GNZCXFIXXQWSSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.41, ALogP 2.82, HBA 8, HBD 4, PSA 128.71, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)OC
InChIKey: QQNYFZMXLDOHEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.76, ALogP 4.79, HBA 7, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(OC)c(Cl)cc3OC)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: QCROOTBGMAHVGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 529, ALogP 3.23, HBA 9, HBD 3, PSA 126.94, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN(CC)CC
InChIKey: LYDMZKUPEIUXHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.44, ALogP 4.24, HBA 7, HBD 3, PSA 108.48, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)NCC
InChIKey: KOVLLCNIJRZXSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.8, ALogP 4.75, HBA 6, HBD 4, PSA 117.27, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)NCCC
InChIKey: UCGXLPHREMHIFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.83, ALogP 5.14, HBA 6, HBD 4, PSA 117.27, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=S)NCC
InChIKey: JKFAFNGFEBNHQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.87, ALogP 4.92, HBA 6, HBD 4, PSA 100.2, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)NCC)CC1
InChIKey: QYXDMOYCHRRSMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 571.45, ALogP 5.22, HBA 6, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(OC)c(Cl)cc3OC)ncnc2cc1OCCNC(C)=O
InChIKey: UVUWLFQIXSVZBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.93, ALogP 3.68, HBA 8, HBD 3, PSA 123.7, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C(C)N
InChIKey: PPYSXGBNOGMWKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.36, ALogP 3.24, HBA 7, HBD 4, PSA 131.26, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CC
InChIKey: CUKHNNMXTRUTGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.34, ALogP 4.3, HBA 6, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOC(=O)CC(=O)OCC
InChIKey: PPNPTLLSQTYHSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 605.42, ALogP 4.29, HBA 10, HBD 2, PSA 137.97, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOC(=O)CC(=O)O
InChIKey: XRHZCKCSIVHXIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 577.36, ALogP 3.81, HBA 9, HBD 3, PSA 148.97, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)NC(=O)CN(C)C
InChIKey: VHQAZGVURZXKGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 545.41, ALogP 3.84, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(NC(=O)CN(C)C)C(C)C
InChIKey: ZEIPSBCNYPQWSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 573.47, ALogP 4.48, HBA 7, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CCCC3)cnc2N1
InChIKey: WZFFTNBBSJVUDW-ZZXKWVIFSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 271.32, ALogP 1.6, HBA 3, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CCCCC3)cnc2N1
InChIKey: WGWUWXYHWXPSCP-QPJJXVBHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.99, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CCC(CCO)CC3)cnc2N1
InChIKey: WYKRWRKJVRDEPC-DAFODLJHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 329.4, ALogP 1.6, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(F)cc2)CC1
InChIKey: KBJPEEKMTGAFKO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.38, ALogP 3.85, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIKey: MSVZMUILYMLJCF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.41, ALogP 2.44, HBA 4, HBD 0, PSA 46.61, QED 0.79