lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)cc1C(N)=O
InChIKey: AZJHCBIJNNGGRL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.53, ALogP 3.84, HBA 6, HBD 3, PSA 96.17, QED 0.47
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(N3CCC(N)CC3)cc2)ncc1C(F)(F)F
InChIKey: YGVDXQXEXUGAKZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 498.55, ALogP 3.98, HBA 6, HBD 3, PSA 110.16, QED 0.43
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc3c(c2)CCNC3)ncc1C(F)(F)F
InChIKey: KLFSEANDDJVDJZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.48, ALogP 3.7, HBA 5, HBD 3, PSA 92.93, QED 0.51
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CNCCO3)cc2)ncc1C(F)(F)F
InChIKey: HODRRKNPKSMDAR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 485.51, ALogP 3.71, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: XDENFAZAEHXAAM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 525.58, ALogP 4.78, HBA 5, HBD 2, PSA 101.21, QED 0.44
Compound (SMILES): CC(=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: NSKLAADQGFXBGK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 525.58, ALogP 4.86, HBA 6, HBD 2, PSA 101.21, QED 0.41
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: JMPGEXWVQNGSIV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.55, ALogP 3.46, HBA 6, HBD 3, PSA 96.17, QED 0.42
Compound (SMILES): NC(=O)Cc1nccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: LYQDFSGPHUCOTR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.51, ALogP 3.31, HBA 7, HBD 3, PSA 118.71, QED 0.45
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4nccnc4CC(N)=O)n3)cc2)CC1
InChIKey: QYYXLUZLZTUXBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 499.54, ALogP 3.65, HBA 7, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CN1CCc2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)ccc2C1
InChIKey: CFWXZHDGAIFOMS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.51, ALogP 4.04, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): NC(=O)Cc1cncnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: NXCVAURZIJVRSH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.51, ALogP 3.31, HBA 7, HBD 3, PSA 118.71, QED 0.45
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncncc4CC(N)=O)n3)cc2)CC1
InChIKey: HLOWFHBKYPJYFW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.54, ALogP 3.65, HBA 7, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: CLQDELRRTBIBQB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 511.59, ALogP 5.25, HBA 5, HBD 2, PSA 84.14, QED 0.41
Compound (SMILES): NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: QQQMWFVEOMAALF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 484.53, ALogP 3.91, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1
InChIKey: PVDNGDSNHFALPO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.55, ALogP 4.26, HBA 6, HBD 2, PSA 97.03, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4cc(C(N)=O)ccn4)n3)cc2)CC1
InChIKey: RXFTVWDHZQFJHA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 484.53, ALogP 4.33, HBA 6, HBD 2, PSA 97.03, QED 0.52
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNC3)cc2)ncc1C(F)(F)F
InChIKey: CAQOFZMCJWJOCO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 469.51, ALogP 4.13, HBA 5, HBD 3, PSA 92.93, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: ACIBTFUWZHGTPF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 512.58, ALogP 3.8, HBA 6, HBD 2, PSA 87.38, QED 0.45
Compound (SMILES): NC(=O)c1cccc(CCc2nc(Nc3ccc(CN4CCNCC4)cc3)ncc2C(F)(F)F)c1
InChIKey: FCNUFMFCKTYGLK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.53, ALogP 3.53, HBA 6, HBD 3, PSA 96.17, QED 0.45
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1
InChIKey: ZXHNNZHGIGUVEH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.58, ALogP 4.65, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F
InChIKey: DEIHLCLCWWGZFV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.53, ALogP 3.91, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): CCN1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1
InChIKey: GJRHACYVYJFCLW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Alpha Screen Assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2)1SEQ ID NO: 1). FAK enzyme was expressed in insect cells as catalytic domain (amino acids 411-686)N-terminally tagged with six histidine amino acids and a Tobacco Etch Virus (TeV) cleavage sequence. After lysing the cells by sonication, the kinase was purified by Ni-Immobilised Metal Affinity Chromatography chromatography, TeV cleavage leaving a N-terminal glycine, and gel filtration. The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7.4, 25 mM NaCl, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3V04, 0.01% (w/v) albumin from chicken egg white, 111 nM peptide substrate, 80 uM ATP, and 4 ng/reaction FAK enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series made up in DMSO.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 512.58, ALogP 4.65, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1
InChIKey: PLAVWQHGBMTMFR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.37, ALogP 4.85, HBA 5, HBD 3, PSA 111.21, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)n[nH]1
InChIKey: GIBXNJNDDSOAHX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 523.46, ALogP 4.7, HBA 5, HBD 3, PSA 111.21, QED 0.4
Compound (SMILES): COc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1cc(C)[nH]n1
InChIKey: IYDPFVSCKFTRQD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 501.95, ALogP 4.21, HBA 6, HBD 3, PSA 120.44, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2Cl)n[nH]1
InChIKey: PNSDQTZGJZEYEU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.37, ALogP 4.85, HBA 5, HBD 3, PSA 111.21, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: FAEQSQDLHPQOMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.91, ALogP 4.34, HBA 5, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): CNC(=O)C1(Cc2ccc(F)c(Nc3cc(C)[nH]n3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIKey: TYTPWTMXQPOHQI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 502.95, ALogP 4, HBA 5, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)NC4CC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: KFKCUGPWEAJREP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 528.99, ALogP 4.53, HBA 5, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)N4CCC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: FKBXSMMSZMPOPT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 528.99, ALogP 4.49, HBA 5, HBD 2, PSA 94.22, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(CC3(c4noc(C)n4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: BQOUQYBZXHHCIK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.96, ALogP 4.9, HBA 7, HBD 2, PSA 112.83, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(CC3(c4ncon4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: BYWLEEWVFXOXAG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 513.94, ALogP 4.59, HBA 7, HBD 2, PSA 112.83, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(CC3(c4nnc(C)o4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: KGJQVQSYWYQQOD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 527.96, ALogP 4.9, HBA 7, HBD 2, PSA 112.83, QED 0.37
Compound (SMILES): Cc1noc(C2(Cc3ccc(F)c(Nc4cc(C)[nH]n4)n3)CCN(C(=O)c3cccc(Cl)c3F)CC2)n1
InChIKey: GBLWEKVVBOPDQK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 527.96, ALogP 4.9, HBA 7, HBD 2, PSA 112.83, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2cccc(Cl)c2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ORGQNRJTEJDZTI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O[C@H]1CCCC[C@@H]1NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NTYZXTNKVFVCDZ-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.38, ALogP 4.16, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H](CO)NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: KWKOKGWQTHGXHH-SCLBCKFNSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.4, ALogP 4.26, HBA 3, HBD 2, PSA 45.15, QED 0.78
Compound (SMILES): CC(C)[C@@H](CO)NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: XNBQSZWWXPJPHS-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.37, ALogP 3.87, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): O[C@@H]1CCCC[C@@H]1NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NTYZXTNKVFVCDZ-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.38, ALogP 4.16, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): OC1CCCCC1NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NTYZXTNKVFVCDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.38, ALogP 4.16, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): O[C@@H]1CCCC[C@H]1NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NTYZXTNKVFVCDZ-QZTJIDSGSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.38, ALogP 4.16, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): O[C@H]1CCCC[C@H]1NCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NTYZXTNKVFVCDZ-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Calcium Flux Assay: Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (λEX=470-495 nm, λEM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC.
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 350.38, ALogP 4.16, HBA 3, HBD 2, PSA 45.15, QED 0.87