lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIKey: SPAUOSZMLGYUAB-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.544 nM (pChEMBL 9.260000228881836)
Descriptors: MW 328.78, ALogP 4.13, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): COc1cnc(N[C@H]2CC[C@H](N)CC2)cc1-c1cccc(NCc2cccc(F)c2)n1
InChIKey: QXGKJBPWIZWABK-WGSAOQKQSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.01213 nM (pChEMBL 10.920000076293945)
Descriptors: MW 421.52, ALogP 4.59, HBA 6, HBD 3, PSA 85.09, QED 0.52
Compound (SMILES): O[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIKey: LGFPZWGLLKWJSW-HDICACEKSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.02111 nM (pChEMBL 10.680000305175781)
Descriptors: MW 426.92, ALogP 5.26, HBA 5, HBD 3, PSA 70.07, QED 0.5
Compound (SMILES): Fc1cccc(CNc2cccc(-c3cc(NC4CC=CCC4)ncc3Cl)n2)c1
InChIKey: IAIDPHCIWLYXLM-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1105 nM (pChEMBL 9.960000038146973)
Descriptors: MW 408.91, ALogP 6.07, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIKey: IVLCJDMJTVXCFB-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 2.739 nM (pChEMBL 8.5600004196167)
Descriptors: MW 442.92, ALogP 5.3, HBA 6, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): COC[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIKey: XFVFTZDYWGZRRI-IRJFHVNHSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 454.98, ALogP 6.17, HBA 5, HBD 2, PSA 59.07, QED 0.43
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIKey: CMQVCHIDZHQDIP-WGSAOQKQSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.04813 nM (pChEMBL 10.319999694824219)
Descriptors: MW 440.95, ALogP 5.92, HBA 5, HBD 2, PSA 59.07, QED 0.48
Compound (SMILES): NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIKey: AFINOCDRNLVVOV-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.03556 nM (pChEMBL 10.449999809265137)
Descriptors: MW 401.87, ALogP 3.28, HBA 6, HBD 4, PSA 96.09, QED 0.46
Compound (SMILES): O=C(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIKey: NXPYZEBYDNCXJO-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.8117 nM (pChEMBL 9.09000015258789)
Descriptors: MW 386.81, ALogP 4.04, HBA 5, HBD 3, PSA 87.14, QED 0.57
Compound (SMILES): O=C(O)[C@@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIKey: VRKVOABYTPTBTE-WBVHZDCISA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.6342 nM (pChEMBL 9.199999809265137)
Descriptors: MW 440.91, ALogP 5.21, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIKey: VRKVOABYTPTBTE-DOTOQJQBSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.01884 nM (pChEMBL 10.720000267028809)
Descriptors: MW 440.91, ALogP 5.21, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIKey: BMPBLNCNGMFFDN-PKOBYXMFSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.01747 nM (pChEMBL 10.760000228881836)
Descriptors: MW 467.98, ALogP 5.22, HBA 5, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): O=C(N[C@H]1CC[C@H](Nc2cc(-c3cccc(NC[C@H]4CCCNC4)n3)c(Cl)cn2)CC1)OCc1ccccc1
InChIKey: JQMGLAQRGYNVCF-HJOGWXRNSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1338 nM (pChEMBL 9.869999885559082)
Descriptors: MW 549.12, ALogP 5.86, HBA 7, HBD 4, PSA 100.2, QED 0.27
Compound (SMILES): O=C(N[C@H]1CC[C@H](Nc2cc(-c3cccc(NC[C@@H]4CCCNC4)n3)c(Cl)cn2)CC1)OCc1ccccc1
InChIKey: JQMGLAQRGYNVCF-WXFUMESZSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1141 nM (pChEMBL 9.9399995803833)
Descriptors: MW 549.12, ALogP 5.86, HBA 7, HBD 4, PSA 100.2, QED 0.27
Compound (SMILES): CN1CCC(CNc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: YWXWZWDDMQKBPW-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 430.98, ALogP 3.78, HBA 7, HBD 2, PSA 75.2, QED 0.69
Compound (SMILES): OCCNc1cc(-c2cncc(NCC3CCOCC3)n2)c(Cl)cn1
InChIKey: OOGWIORWHBOXPZ-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.08597 nM (pChEMBL 10.069999694824219)
Descriptors: MW 363.85, ALogP 2.43, HBA 7, HBD 3, PSA 92.19, QED 0.7
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@H](N)CC2)cc1-c1cccc(NCc2cccc(F)c2)n1
InChIKey: QHKILCBNOPPVEQ-MXVIHJGJSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.02101 nM (pChEMBL 10.680000305175781)
Descriptors: MW 405.52, ALogP 4.89, HBA 5, HBD 3, PSA 75.86, QED 0.54
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(-c3cccc(N[C@@H]4CC45CCOCC5)n3)c(Cl)cn2)CC1
InChIKey: QGBWRRYBKYADNK-JXXFODFXSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.0546 nM (pChEMBL 10.260000228881836)
Descriptors: MW 427.98, ALogP 4.46, HBA 6, HBD 3, PSA 85.09, QED 0.65
Compound (SMILES): O=C([C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1)N1CCCC1
InChIKey: AUUXVKVFCTYEOR-PZJWPPBQSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.0142 nM (pChEMBL 10.850000381469727)
Descriptors: MW 494.01, ALogP 5.75, HBA 5, HBD 2, PSA 70.15, QED 0.44
Compound (SMILES): CNC(=O)[C@@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIKey: WSLITPBXEOZRTH-AEFFLSMTSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.04169 nM (pChEMBL 10.380000114440918)
Descriptors: MW 453.95, ALogP 4.87, HBA 5, HBD 3, PSA 78.94, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H](CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)C1
InChIKey: HTJYHEWVSQAGNH-GUDVDZBRSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.06545 nM (pChEMBL 10.180000305175781)
Descriptors: MW 457.02, ALogP 4.15, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): CC(=O)N1CCC[C@H](CNc2cccc(-c3ccnc(N[C@H]4CC[C@H](N)CC4)c3)n2)C1
InChIKey: FIPYZRSECMCPGI-HMXCVIKNSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1383 nM (pChEMBL 9.859999656677246)
Descriptors: MW 422.58, ALogP 3.5, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): CC(=O)N1CCC[C@@H](CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)C1
InChIKey: HTJYHEWVSQAGNH-FHWLQOOXSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.03728 nM (pChEMBL 10.430000305175781)
Descriptors: MW 457.02, ALogP 4.15, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): CC(=O)N1CCC[C@@H](CNc2cccc(-c3ccnc(N[C@H]4CC[C@H](N)CC4)c3)n2)C1
InChIKey: FIPYZRSECMCPGI-JBACZVJFSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1277 nM (pChEMBL 9.890000343322754)
Descriptors: MW 422.58, ALogP 3.5, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): CCOc1cc(CN)cc2[nH]c(=O)c3c(c12)NCCC3
InChIKey: UAEDODMLGIUTOT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.34, ALogP 1.74, HBA 4, HBD 3, PSA 80.14, QED 0.8
Compound (SMILES): CCCOc1cc(CN)cc2[nH]c(=O)c3c(c12)NCCC3
InChIKey: XSAOVKCGLXEURS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.36, ALogP 2.13, HBA 4, HBD 3, PSA 80.14, QED 0.8
Compound (SMILES): COc1cc(CN(C)C2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIKey: DYAMOFJDHZYCRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.45, ALogP 2.51, HBA 5, HBD 2, PSA 66.59, QED 0.88
Compound (SMILES): COCCOc1cc(CN(C)C)cc2[nH]c(=O)c3c(c12)NCCC3
InChIKey: SLSLTQLPRQLDIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.42, ALogP 1.97, HBA 5, HBD 2, PSA 66.59, QED 0.79
Compound (SMILES): COCCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIKey: DIKHRLINUOJLRM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Inhibitory Assay: The activity of the compounds according to the present invention to inhibit the PARP-1 enzyme was examined using a PARP Assay kit (4671-096-K) purchased from Trevigen. The assay was performed following a modified previously reported method by Lee et al [Methods Find, Exp. Clin. Pharmacol., 27, 617-622, 2005].Histone was coated on 384-well plate, which is a small volume PS plate (784101) of Greiner Bio-One, and left at 25 C. for 2 hours. After that, the plate was rinsed four times with PBS (7.5 mM Na2HPO4, 2.5 mM NaH2PO4, 145 mM NaCl, pH 7.4), and in order to prevent non-specific reaction, the Strep-diluent (provided from kit of Trevigen) was added and left at 25 C. for one hour. After one hour, the plate was again rinsed with PBS four times, and the compounds of the Examples in various concentrations were put into reactant containing PARP-1 enzyme (0.12 unit/well), 2x PARP cocktail.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.45, ALogP 1.74, HBA 6, HBD 2, PSA 75.82, QED 0.75
Compound (SMILES): CCN1CCN(c2cccc(NC(=O)c3ccc(-c4c(Cl)c(OC)cc(OC)c4Cl)c4nccnc34)c2)CC1
InChIKey: LDHNCFCMHGDYQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 566.49, ALogP 6.02, HBA 7, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)c3nccnc23)c1Cl
InChIKey: IFIZPIFKSPNBPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.34, ALogP 4.97, HBA 6, HBD 2, PSA 116.43, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3nccnc23)c1Cl
InChIKey: JQYGGMIKTXKPSD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.42, ALogP 5.71, HBA 7, HBD 1, PSA 85.81, QED 0.34
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(N4CCN(C(C)C)CC4)cc3)c3nccnc23)c1Cl
InChIKey: UKZCUKKNLORBKQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 580.52, ALogP 6.4, HBA 7, HBD 1, PSA 79.82, QED 0.27
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C(C)C)CC4)cc3)c3nccnc23)c1Cl
InChIKey: PZXSXWSNCFKFNX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 594.54, ALogP 6.4, HBA 7, HBD 1, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(=O)[nH]c3)c3nccnc23)c1Cl
InChIKey: UWEXSNHIQLDQQH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.3, ALogP 4.56, HBA 6, HBD 2, PSA 106.2, QED 0.44
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cn3)c3nccnc23)c1Cl
InChIKey: RIMKDCPGPONIFA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 581.46, ALogP 4.66, HBA 8, HBD 1, PSA 109.78, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1Cl
InChIKey: ZSKIUSPECDZDLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 567.48, ALogP 5.02, HBA 8, HBD 1, PSA 92.71, QED 0.33
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(-c4c(Cl)c(OC)cc(OC)c4Cl)c4nccnc34)cn2)CC1
InChIKey: MTJVGPHBDRHWCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 567.48, ALogP 5.41, HBA 8, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(N(C)CCN(C)C)nc3)c3nccnc23)c1Cl
InChIKey: KHUYDIMILXQKOP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 555.47, ALogP 5.27, HBA 8, HBD 1, PSA 92.71, QED 0.3
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCOCC4)nc3)c3nccnc23)c1Cl
InChIKey: ACPLMHRYFMEVPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 554.43, ALogP 5.1, HBA 8, HBD 1, PSA 98.7, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cncc5ccccc45)c4nccnc34)nc2)CC1
InChIKey: NPHRRMONXJTXOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.58, ALogP 4.24, HBA 7, HBD 1, PSA 87.14, QED 0.4
Compound (SMILES): CN1CCN(Cc2cnc(NC(=O)c3ccc(-c4cncc5ccccc45)c4nccnc34)[nH]2)CC1
InChIKey: LOPYOCUSLYQEQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CN1CCN(Cc2cnc(NC(=O)c3ccc(-c4csc5ccccc45)c4nccnc34)[nH]2)CC1
InChIKey: QUXHWYCXDRREGL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 483.6, ALogP 4.23, HBA 7, HBD 2, PSA 90.04, QED 0.39
Compound (SMILES): Cc1cscc1-c1ccc(C(=O)Nc2ncc(CN3CCN(C)CC3)[nH]2)c2nccnc12
InChIKey: IOFZHVYMWJLIQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.57, ALogP 3.39, HBA 7, HBD 2, PSA 90.04, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-c1ccc(C(=O)Nc2ncc(CN3CCN(C)CC3)[nH]2)c2nccnc12
InChIKey: BBYJPZCAQVIXOP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.57, ALogP 3.64, HBA 6, HBD 2, PSA 90.04, QED 0.48
Compound (SMILES): CCN1CCN(Cc2cnc3c(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc(C(=O)Nc4cccnc4)c3n2)CC1
InChIKey: KPGVDTIUTLRPRF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 581.5, ALogP 5.41, HBA 8, HBD 1, PSA 92.71, QED 0.3
Compound (SMILES): CCN1CCN(Cc2cnc3c(C(=O)Nc4cccnc4)ccc(-c4c(Cl)c(OC)cc(OC)c4Cl)c3n2)CC1
InChIKey: UTOCNGOVOZNSQE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 581.5, ALogP 5.41, HBA 8, HBD 1, PSA 92.71, QED 0.3
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccccn3)c3ncc(N(C)CCN(C)C)nc23)c1Cl
InChIKey: MVSKVMADGSHVMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 555.47, ALogP 5.27, HBA 8, HBD 1, PSA 92.71, QED 0.3
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccccn3)c3nccnc23)c1F
InChIKey: WRJQESMYYXWRAN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.39, ALogP 4.24, HBA 6, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(OC)cc(OC)c4F)c4nccnc34)nc2)CC1
InChIKey: OUZAQQOIFAMSJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 530.6, ALogP 4.24, HBA 8, HBD 1, PSA 92.71, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(C)cc(OC)c4C)c4nccnc34)nc2)CC1
InChIKey: KSTQBMSGBOVDHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 510.64, ALogP 4.71, HBA 7, HBD 1, PSA 83.48, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(C)c(OC)cc(C)c4Cl)c4nccnc34)nc2)CC1
InChIKey: PEUFIKJSIMEVCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 545.09, ALogP 5.36, HBA 7, HBD 1, PSA 83.48, QED 0.34
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(C)c[n+]([O-])c4C)c4nccnc34)nc2)CC1
InChIKey: APJZMFNAOIMYLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 3.33, HBA 7, HBD 1, PSA 101.19, QED 0.32
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)cn3)c3nccnc23)c1Cl
InChIKey: FQUCQZSJALKUTA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.5, ALogP 4.38, HBA 9, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCNC(C)(C)C4)nc3)c3nccnc23)c1Cl
InChIKey: SYNZKDLTNLBLQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 581.5, ALogP 5.45, HBA 8, HBD 2, PSA 101.5, QED 0.3
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nc(C)c(C)nc23)c1Cl
InChIKey: QVHRLAQYPAUDKQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.53, ALogP 5.63, HBA 8, HBD 1, PSA 92.71, QED 0.29
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(N)=O)cn3)c3nccnc23)c1F
InChIKey: BOJDCSUWXWBKRQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.51, ALogP 3.16, HBA 8, HBD 2, PSA 132.56, QED 0.34
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccn(CCN(C)C)c3)c3nccnc23)c1F
InChIKey: UIQZWARAWHZYJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.5, ALogP 4.21, HBA 7, HBD 1, PSA 81.51, QED 0.41
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1
InChIKey: JFBGADPPGLQMGI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 516.58, ALogP 3.85, HBA 8, HBD 1, PSA 92.71, QED 0.4
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1F
InChIKey: UCGPWBGSZPBDQD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.02, ALogP 4.5, HBA 8, HBD 1, PSA 92.71, QED 0.36
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cn3)c3nccnc23)c1F
InChIKey: QACRCCSWMAUPPQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.05, ALogP 3.98, HBA 9, HBD 1, PSA 123.61, QED 0.34
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCNCC4)cn3)c3ncccc23)c1Cl
InChIKey: UFQIIMKAJNPQOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 552.46, ALogP 5.28, HBA 7, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN(C)CCN(C)C)cn3)c3ncccc23)c1Cl
InChIKey: IMCZGDACQFKCPD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 568.51, ALogP 5.87, HBA 7, HBD 1, PSA 79.82, QED 0.26
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3ncccc23)c1F
InChIKey: LYMUUHRXBLNABW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.58, ALogP 4.59, HBA 7, HBD 1, PSA 79.82, QED 0.37
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3ncccc23)c1F
InChIKey: UCAVVCJHHRIZEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 550.03, ALogP 5.11, HBA 7, HBD 1, PSA 79.82, QED 0.34