lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 38-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2R7
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12
InChIKey: IXXBWYJJOYSCNJ-JOCQHMNTSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.95, ALogP 5.07, HBA 9, HBD 2, PSA 115.88, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: LZKCQRVREPOZNT-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 710.58, ALogP 8.78, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: LZKCQRVREPOZNT-CONSDPRKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 710.58, ALogP 8.78, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2Cc2ccccc2)CC1
InChIKey: QXOBKIRFUARKIM-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 26320 nM (pChEMBL 4.579999923706055)
Descriptors: MW 588.86, ALogP 6.76, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2CC2CCCCC2)CC1
InChIKey: RPYLXLZFYRJJRF-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 5319 nM (pChEMBL 5.269999980926514)
Descriptors: MW 594.91, ALogP 7.49, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: OEYKGNQBONTICI-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 564.91, ALogP 7.35, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: QPJPUFCOZLRSHG-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 570.96, ALogP 8.08, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: ACQMEHHQPLMUFS-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 550.88, ALogP 6.82, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: NBDDRLZYBYKBNQ-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 556.93, ALogP 7.55, HBA 2, HBD 3, PSA 69.45, QED 0.2
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: KETHCTYCUDJRDS-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 619.63, ALogP 5.92, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: AAPZSPRLZTTYLQ-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 625.68, ALogP 6.64, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: KJWRUZWDWGKWLC-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595.67, ALogP 6.5, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: CSBZGIDXCYZWBQ-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 601.72, ALogP 7.23, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: RGVQPTYZIONKLB-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 581.65, ALogP 5.97, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: GFZCQXKNPODXJK-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 587.7, ALogP 6.7, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Noncompetitive inhibition of nicotine-induced rat alpha4beta2 nAChR transfected in HEK293 cells assessed as stimulation of membrane potential after 10 mins by fluorescence assay
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-STEQJIOHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 3024 nM (pChEMBL 5.519999980926514)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-DDJHWDJXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 2953 nM (pChEMBL 5.53000020980835)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)O)c(N)[n+]1[O-]
InChIKey: CLCNYONWEUZQJY-UHFFFAOYSA-N
Target: 3-hydroxyanthranilate 3,4-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P46952
Assay: Inhibition of 3-HAO in human brain homogenates using [1-14C]-3-HANA as substrate assessed as [14C]-QUIN production after 1 hr by liquid scintillation spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 168.15, ALogP -0.09, HBA 3, HBD 2, PSA 90.26, QED 0.45
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C(C)(C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: BQERIMYONAXXOG-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 401.51, ALogP 2.86, HBA 7, HBD 1, PSA 83.73, QED 0.8
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1
InChIKey: ZRAMOXHZLIIJGI-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 413.52, ALogP 3.01, HBA 7, HBD 1, PSA 83.73, QED 0.78
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](CC)C2)c(C)c1
InChIKey: OUQMRFNKTXMQLQ-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.49, ALogP 3.83, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C(C)C)C2)c(C)c1
InChIKey: ZSZPJPDILVXOQO-LJQANCHMSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.51, ALogP 4.08, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)C(C(F)(F)F)C2)c(C)c1
InChIKey: VNXCJVIMGDXNFY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 398.43, ALogP 3.99, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): CCc1nc(N2CCN(c3ccc(OC)cc3C)C[C@@H]2C)no1
InChIKey: ZNIZGTIDQLDJRN-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.41, ALogP 2.66, HBA 6, HBD 0, PSA 54.63, QED 0.86
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: IDCAZOYSDXUCSQ-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.43, ALogP 3.05, HBA 6, HBD 0, PSA 54.63, QED 0.84
Compound (SMILES): CCc1nc(N2CCN(c3ccc(OC(C)C)cc3C)C[C@@H]2C)no1
InChIKey: JETUWKUAWWKCSC-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 344.46, ALogP 3.44, HBA 6, HBD 0, PSA 54.63, QED 0.83
Compound (SMILES): CCc1nc(N2CCN(c3ccc(Oc4ccccc4)cc3C)C[C@@H]2C)no1
InChIKey: VQHOVAJPGAPLNS-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.48, ALogP 4.45, HBA 6, HBD 0, PSA 54.63, QED 0.65
Compound (SMILES): CCc1nc(N2CCN(c3ccc(OC(F)(F)F)cc3C)C[C@@H]2C)no1
InChIKey: CYXONBZPDHADDK-LBPRGKRZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.38, ALogP 3.55, HBA 6, HBD 0, PSA 54.63, QED 0.82
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(Cl)c1
InChIKey: WTTLUPPQSDIOHE-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.88, ALogP 3.79, HBA 6, HBD 0, PSA 54.63, QED 0.78
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C(F)(F)F)c1
InChIKey: CKQBIZVEVNNJAA-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.43, ALogP 4.15, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C(C)(F)F)n3)[C@@H](C)C2)c(C)c1
InChIKey: HLCJPYQMBCLLDQ-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.41, ALogP 3.6, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): CCOc1cnc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: PNFGQYGHKTVBQU-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 331.42, ALogP 2.45, HBA 7, HBD 0, PSA 67.52, QED 0.83
Compound (SMILES): CCOc1cc(C)c(N2CCN(c3noc(CC)n3)[C@@H](C)C2)cn1
InChIKey: OPRXXWUPPCSXBS-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 2.45, HBA 7, HBD 0, PSA 67.52, QED 0.83
Compound (SMILES): CCOc1cnc(N2CCN(c3noc(C(C)(F)F)n3)[C@@H](C)C2)c(C)c1
InChIKey: LXSWBKBEIDDODR-LBPRGKRZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.4, ALogP 3, HBA 7, HBD 0, PSA 67.52, QED 0.8
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(CNC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: OGBDDLADHPXGNI-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 373.46, ALogP 2.13, HBA 7, HBD 1, PSA 83.73, QED 0.83
Compound (SMILES): CCOc1ccc(N2CCN(c3noc([C@H](C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: HRSAPEKZOYYIGR-GJZGRUSLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 387.48, ALogP 2.69, HBA 7, HBD 1, PSA 83.73, QED 0.82
Compound (SMILES): CCOc1ccc(N2CCN(c3noc([C@@H](C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: HRSAPEKZOYYIGR-LSDHHAIUSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 2.69, HBA 7, HBD 1, PSA 83.73, QED 0.82
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)CC2C)cc1
InChIKey: NXWDRRVGSHPYMQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.14, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(CC)n3)cc2)cc1
InChIKey: KIDNZWCWEXJSCA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(CC)n3)cc2)c(C)c1
InChIKey: YOKSJJIAKOKTLA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 322.41, ALogP 5.06, HBA 4, HBD 0, PSA 48.15, QED 0.64
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)CC2)c(C)c1
InChIKey: MHNDUMDXMGPBQB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.43, ALogP 3.06, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@H](C)C2)c(C)c1
InChIKey: AABXKSSFGQCWAA-OAHLLOKOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 344.46, ALogP 3.44, HBA 6, HBD 0, PSA 54.63, QED 0.8
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: AABXKSSFGQCWAA-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 344.46, ALogP 3.44, HBA 6, HBD 0, PSA 54.63, QED 0.8
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)cc1
InChIKey: DHMUOXBEXPDVJI-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 330.43, ALogP 3.14, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIKey: MCMCBDOVNWSRNM-UAPYVXQJSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 448.55, ALogP 3.78, HBA 6, HBD 2, PSA 107.87, QED 0.42
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccncc2)CC1
InChIKey: QUTSLYJVINTIIL-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: LKLUJAFKWQGZNH-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2cccc(Cl)c2)CC1
InChIKey: HNNOUHLGNDSYMQ-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.98, ALogP 4.57, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): N#Cc1cccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIKey: ZTMJFCMMULUTEL-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.55, ALogP 3.78, HBA 6, HBD 2, PSA 107.87, QED 0.42
Compound (SMILES): N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Cl
InChIKey: BZWBNQLFSDLENC-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 482.99, ALogP 4.44, HBA 6, HBD 2, PSA 107.87, QED 0.38
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1Cl
InChIKey: VXCLLARJZBLHAR-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.99, ALogP 4.44, HBA 6, HBD 2, PSA 107.87, QED 0.38