lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 = 99232 nM (pChEMBL 4)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-N
Target: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 = 42550 nM (pChEMBL 4.369999885559082)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 = 1006 nM (pChEMBL 6)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 = 65158 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 = 17152 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-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 = 13638 nM (pChEMBL 4.869999885559082)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): Cn1ncnc2c(=O)n(C)c(=O)nc1-2
InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 193.17, ALogP -1.63, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): Cn1ncnc2c(=O)n(C)c(=O)nc1-2
InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 193.17, ALogP -1.63, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): Cn1ncnc2c(=O)n(C)c(=O)nc1-2
InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 193.17, ALogP -1.63, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCNC2=O)CC1
InChIKey: AJUFRGDVXUPOOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCCNC2=O)CC1
InChIKey: AKYDPJMTCVQONP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 3.03, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: FIVZLAMKROFZLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: RVISYUPDXKKJLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: QNYPKNGYEMSOEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: NUHXXOFRYNFFKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells by scintillation proximity assay
Measurement: Ki = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: SXYLSTFTOJZUGU-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 6079 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: NGVSHWHRVJKJGY-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.34, ALogP 3.16, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: LRQKUNQOXNAYLJ-FAAAOKLOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CCCS(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: KGKPSDXDDIJGRA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.6, ALogP 3.54, HBA 6, HBD 0, PSA 82.23, QED 0.45
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at nAChR alpha3beta4 in human SHSY5Y cells assessed as induction in rubidium efflux
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(CNc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: HRMMNGRWSQRPNZ-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain nAChR alpha4beta2
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.86
Compound (SMILES): CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: AAHSNVCFNUBEDA-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CCCCC1
InChIKey: GRQMATBKELVAAS-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 463.57, ALogP 4.11, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CNc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: CKDYACSCRUTGHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.59, ALogP 3.54, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: DITHSWKFXOPMHH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.59, ALogP 2.9, HBA 9, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: JAEOMAZCAGUYJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.52, ALogP 3.94, HBA 7, HBD 2, PSA 117.16, QED 0.59
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIKey: UVLBAPBHAHFJSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 353.77, ALogP 4.51, HBA 5, HBD 2, PSA 96.21, QED 0.41
Compound (SMILES): NC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: GQRHTJLEIISGKP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 518.64, ALogP 3.85, HBA 8, HBD 4, PSA 125.63, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: FYHRQQABWWQSSJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.66, ALogP 4.32, HBA 8, HBD 3, PSA 99.61, QED 0.3
Compound (SMILES): CCCc1c(-c2nc(C3CCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: DFLCDDOFQUFQBZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 529.64, ALogP 5.67, HBA 9, HBD 0, PSA 94.99, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4ccc(Br)cc43)C2)n1C
InChIKey: HCMQQWOQIHLJGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5ccc(Cl)cc54)C3)n2C)s1
InChIKey: HXLACIAZOWDZEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.1, ALogP 5.28, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCC2)c1
InChIKey: ALLBEOBPSZQTFY-IZZQQSIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 328.46, ALogP 3.49, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2cc(F)c3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: NOWOPOVWIVWOBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.48, ALogP 5.68, HBA 6, HBD 2, PSA 92.93, QED 0.36
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(C)C2=O)CC1
InChIKey: ZMIWBFCFIBJHCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 341.46, ALogP 2.98, HBA 4, HBD 0, PSA 37.71, QED 0.86
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NNTYWLSMUTYNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: WMTJVDAYQLPIMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: KGJDHBDNYIVRSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(Cl)c21
InChIKey: ZWIOIIOCCRESNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: MTTGHHGIRDNBKA-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.34, ALogP 3.16, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: JBPUSTGKCDMWNG-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 397.43, ALogP 2.13, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QXQSOKYJCXQSQX-FAAAOKLOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: KUMQDHQANMTOKO-IEPWSMHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AAJMQTLFRTZCJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.35, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: KVSBKADBGNYQLF-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 297.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(C(C)(C)C)c2)CCCCC1
InChIKey: OBJVREMEVBLLGW-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 462.59, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1
InChIKey: SCTUBQYFUYWOPR-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.61, ALogP 4.06, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: JRMFKYXKAZWHKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.58, ALogP 3.81, HBA 7, HBD 1, PSA 63.17, QED 0.7
Compound (SMILES): CC(C)Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: YJPWCVBJBWSWSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.66, ALogP 4.7, HBA 7, HBD 1, PSA 63.17, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br
InChIKey: MVQIKLMBJRWJAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 556.49, ALogP 5, HBA 8, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: FBXVPQASKLUHKP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.66, ALogP 3.72, HBA 8, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): CCCc1c(-c2nc(C3CCCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: KQTNPRUSWDICFO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.67, ALogP 6.06, HBA 9, HBD 0, PSA 94.99, QED 0.25
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc54)C3)n2C)s1
InChIKey: YANOQHGMWHDKKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.1, ALogP 5.28, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc43)C2)n1C
InChIKey: JLHIRWIMDKSLJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.55, ALogP 3.99, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2(c3ccccc3)CC2)c1
InChIKey: DFAQDDJMQNABPJ-CEQLMSFQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.47, ALogP 3.85, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC(c1ccncc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: MUZLNSIUFMZLMA-FLKAPXIRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 351.45, ALogP 3.32, HBA 4, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-RSKZVPLKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1
InChIKey: WTRQXHALVSEXHZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.98, ALogP 4.71, HBA 7, HBD 2, PSA 65.97, QED 0.55
Compound (SMILES): CC(C)=C[C@H]1C[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: WQLADPPAYVUSAB-VSUSBFIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.61, ALogP 6.94, HBA 1, HBD 1, PSA 25.02, QED 0.51