lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Septin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD8
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Exosome RNA helicase MTR4 (SINGLE PROTEIN), Homo sapiens
UniProt: P42285
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Structural maintenance of chromosomes protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14683
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type C-RAF (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-RAF (unknown origin)
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 Y340D (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccccc2)ccc1O
InChIKey: CXBDNMWDNBANSF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.33, ALogP 3.91, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(O)c(C(C)(C)C)c1
InChIKey: JJROJHJYLFFWTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 4.22, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc(O)c(C(C)(C)C)c1
InChIKey: GPTFDMYQDBTXAZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.35, ALogP 3.92, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc1O
InChIKey: SYKGOXXXYMPYBU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.32, ALogP 3.82, HBA 5, HBD 1, PSA 89.67, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1O
InChIKey: NSVBRTJRSVOIJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.77, ALogP 4.47, HBA 5, HBD 1, PSA 89.67, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1O
InChIKey: WIKJVWNWEZHKFM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 384.21, ALogP 5.12, HBA 5, HBD 1, PSA 89.67, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccc(N)cc2)ccc1O
InChIKey: XEKBMTDOERCLTL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.34, ALogP 3.49, HBA 4, HBD 2, PSA 72.55, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccc(N)cc2Cl)ccc1O
InChIKey: ZKFZBGICADEOGD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.79, ALogP 4.14, HBA 4, HBD 2, PSA 72.55, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2c(Cl)cc(N)cc2Cl)ccc1O
InChIKey: VNLVQPCADZVCGX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.23, ALogP 4.8, HBA 4, HBD 2, PSA 72.55, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1O
InChIKey: RWZIHIGDTIBCNH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 338.23, ALogP 5.25, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(Cl)cc2Cl)cc(C(C)(C)C)c1O
InChIKey: GMWGBFMATSMBOG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.34, ALogP 6.55, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1O
InChIKey: WBIOTDKSOUMYHK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.21, ALogP 5.07, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1O
InChIKey: TZMVLJJSOYGKAZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.18, ALogP 4.51, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1O
InChIKey: SILJMATWEYOXHT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.15, ALogP 4.26, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C
InChIKey: JXZHSWOBALTVNI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.26, ALogP 5.55, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): C=CCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C
InChIKey: XGIGHBSBMIOCNY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.3, ALogP 6.11, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C
InChIKey: PDUAMMSKAKDSKY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 380.27, ALogP 5.47, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccc1O
InChIKey: VWLDZXITCJEFAM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.25, ALogP 4.83, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(NCc3cccnc3)cc2Cl)ccc1O
InChIKey: AHAMQXAOMVBBPH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.36, ALogP 6.26, HBA 4, HBD 3, PSA 74.25, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(NCc3ccncc3)cc2Cl)ccc1O
InChIKey: AGRZPLULGGXBBI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.36, ALogP 6.26, HBA 4, HBD 3, PSA 74.25, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(NCc3cccs3)cc2Cl)ccc1O
InChIKey: OBUFJAWWNIOLLM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.4, ALogP 6.92, HBA 4, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CNc1cc(Cl)c(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: QMKSMHRVYXAYMI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 367.28, ALogP 5.29, HBA 3, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CCNc1cc(Cl)c(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: REYRTEGPBBGGSC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.3, ALogP 5.68, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(NC3CCCC3)cc2Cl)ccc1O
InChIKey: JKVAYBFEPNTKDF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.37, ALogP 6.6, HBA 3, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(NC3CCCCC3)cc2Cl)ccc1O
InChIKey: PGKUKXMAIXTDMC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.4, ALogP 6.99, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): CN(C)c1cc(Cl)c(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: PACZXOSLQTUUEJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.3, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CN(c1cc(Cl)c(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1)C1CCCCC1
InChIKey: IWHFUSZALAOUFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.42, ALogP 7.02, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(N3CCCCC3)cc2Cl)ccc1O
InChIKey: QICVTFAEGDDJAY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.37, ALogP 6.24, HBA 3, HBD 2, PSA 52.57, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2c(Cl)cc(N3CCNCC3)cc2Cl)ccc1O
InChIKey: QFGJANRFLVQDET-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.36, ALogP 4.66, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): CN(C)c1cc(Cl)c(C(=O)N(C)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: ICLFRDOVJGONOW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 395.33, ALogP 5.34, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CN(C)c1cc(Cl)c(C(=O)N(Cc2cccnc2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: BXCQFYRTKKLSMC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.42, ALogP 6.3, HBA 4, HBD 1, PSA 56.67, QED 0.47
Compound (SMILES): CN(C)c1cc(Cl)c(C(=O)N(CC2CCCCC2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: OWLVPAQXSIGIBQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.48, ALogP 7.29, HBA 3, HBD 1, PSA 43.78, QED 0.49
Compound (SMILES): CN(C)c1cc(Cl)c(C(=O)N(c2ccc(O)c(C(C)(C)C)c2)C2CCCCC2)c(Cl)c1
InChIKey: FVWMCQLKEOXHPY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.45, ALogP 7.04, HBA 3, HBD 1, PSA 43.78, QED 0.53
Compound (SMILES): CC(C)[C@@H](CN1CCC(c2cccc(O)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LGYDWJJZDCXEOV-JWQCQUIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.58, ALogP 3.13, HBA 5, HBD 4, PSA 84.83, QED 0.56
Compound (SMILES): CC(C)[C@@H](CN1CCC(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: NWJMJFPTOCOBGI-JWQCQUIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.58, ALogP 3.57, HBA 4, HBD 3, PSA 64.6, QED 0.64