lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1766 nM (pChEMBL 5.75)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 = 2746 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-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 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2597 nM (pChEMBL 5.590000152587891)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C kinase (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): CN1CCc2cc3c(cc2C1)OCO3
InChIKey: XNZFFRJWTVYMBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 191.23, ALogP 1.4, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): CN1CCc2cc3c(cc2C1)OCO3
InChIKey: XNZFFRJWTVYMBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 191.23, ALogP 1.4, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIKey: YUKWVHPTFRQHMF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.56, ALogP 3.47, HBA 9, HBD 1, PSA 86.44, QED 0.61
Compound (SMILES): CN1CCc2cc3c(cc2C1)OCO3
InChIKey: XNZFFRJWTVYMBF-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 191.23, ALogP 1.4, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): CN1CCc2cc3c(cc2C1)OCO3
InChIKey: XNZFFRJWTVYMBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 191.23, ALogP 1.4, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): CC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+]
InChIKey: MEBHTQYJINYGAN-XECPIYGWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.56, ALogP 5.52, HBA 4, HBD 3, PSA 82.69, QED 0.48
Compound (SMILES): Cc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: VFFDESJHNSVRML-DFVOXZGXSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.46, ALogP 4.19, HBA 4, HBD 3, PSA 82.69, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: WVOQFNOZCJSUSJ-SJMJNALBSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1216.66
Compound (SMILES): CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1C([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
InChIKey: XFSBVAOIAHNAPC-OSMXTNFQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 645.75, ALogP 0.65, HBA 12, HBD 3, PSA 153.45, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2S(=O)(=O)N=C=O
InChIKey: NFNCQFPCRNGGKT-AVOUXACISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was tested by measuring its ability to displace [3H]mazindol binding against dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.4, ALogP 0.82, HBA 7, HBD 0, PSA 119.41, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CTJBFJRLIYRRCN-BMILHVPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 518.47
Compound (SMILES): CCOc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: GWFMJOSUQIGWBN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.72, ALogP 6.08, HBA 6, HBD 1, PSA 66.93, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: YXMQVOGXMDIUOM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.66, ALogP 5.82, HBA 5, HBD 1, PSA 57.7, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccccc1O
InChIKey: CTLIGLJKORYDHV-MDZDMXLPSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-based thermal shift assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: SHQYAVJAGOQZRY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.43, ALogP 3.45, HBA 4, HBD 2, PSA 89.26, QED 0.71
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(N)=O
InChIKey: HRBQTGKEMAVNDB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.75, ALogP 2.66, HBA 3, HBD 3, PSA 98.21, QED 0.81
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: BWZCCEYPZOYICS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.5, ALogP 1.94, HBA 5, HBD 4, PSA 141.3, QED 0.44
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)NC(C)=O
InChIKey: NFMSQLAKBDDECA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.52, ALogP 1.22, HBA 8, HBD 5, PSA 180.36, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: CCIFJLHFDAMBTM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 482.49, ALogP 3.45, HBA 5, HBD 4, PSA 141.25, QED 0.3
Compound (SMILES): O=C(O)COc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1O
InChIKey: IVVPKIOMPCIBQE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 486.48, ALogP 3.86, HBA 7, HBD 3, PSA 138.96, QED 0.32
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: ZSINWSQBKYZRCH-HXUWFJFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 483.48, ALogP 3.72, HBA 6, HBD 3, PSA 138.6, QED 0.34
Compound (SMILES): CCCCNS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: OGCUZFAGQNKAQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.5, ALogP 2.85, HBA 6, HBD 3, PSA 138.6, QED 0.34
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NCCc2ccc(Cl)cc2)cc1
InChIKey: DGAHPCXPAOSKOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.99, ALogP 3.95, HBA 6, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cc1
InChIKey: IPDLKUJERQCVPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 605.62, ALogP 5.45, HBA 6, HBD 2, PSA 129.81, QED 0.2
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIKey: OJJHPFAIGQGOIP-MUUNZHRXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 638.53, ALogP 6.47, HBA 6, HBD 2, PSA 129.81, QED 0.17
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccccc2C(F)(F)F)Cc2ccccc2C(F)(F)F)cc1
InChIKey: XQMXMNYUDCUVAS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 705.63, ALogP 7.2, HBA 6, HBD 2, PSA 129.81, QED 0.12
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: MEVKDZWDDXMIBY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 705.63, ALogP 7.2, HBA 6, HBD 2, PSA 129.81, QED 0.12
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: GHTKXZOHLJALNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 705.63, ALogP 7.2, HBA 6, HBD 2, PSA 129.81, QED 0.12
Compound (SMILES): COC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: VKUVUAOMLNVLJW-CIWWNGADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol incubated for 10 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 774.05, ALogP 6, HBA 10, HBD 4, PSA 160.85, QED 0.09
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NFXOUCBIFVXFBL-CJFHBESXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol incubated for 10 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 894.15, ALogP 3.56, HBA 13, HBD 9, PSA 244.93, QED 0.07
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LVOTYHYJWWIIGB-QNPVKEAASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol incubated for 10 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 746, ALogP 5.83, HBA 8, HBD 6, PSA 182.85, QED 0.09
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LVOTYHYJWWIIGB-YMLAAAECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol incubated for 10 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 746, ALogP 5.83, HBA 8, HBD 6, PSA 182.85, QED 0.09
Compound (SMILES): COC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BPFYPRSUPVAPCR-MVYQKTQWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol incubated for 10 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 760.02, ALogP 5.92, HBA 9, HBD 5, PSA 171.85, QED 0.08
Compound (SMILES): Fc1cccc(Cc2nnc3sc(-c4ccoc4)nn23)c1
InChIKey: FOOHHCUOYWOPNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 3.18, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc3sc(-c4ccoc4)nn23)cc1
InChIKey: BEBHKCHGOXBQFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): Brc1ccc(-c2nnc3sc(-c4ccoc4)nn23)cc1
InChIKey: QYCOFCLOPMEREV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 347.2, ALogP 3.88, HBA 6, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): Brc1cccc(-c2nnc3sc(-c4ccoc4)nn23)c1
InChIKey: VLFPJNJFSRTVCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.2, ALogP 3.88, HBA 6, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccccc1
InChIKey: WSCWRSSILDQLBE-RIYZIHGNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Mus musculus
UniProt: P0C5J4
Assay: In-vivo antagonist activity at GPR52 in HdhQ140 mouse model with GPR52 knockdown assessed as decrease in mHTT levels
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 236.31, ALogP 4.06, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)c1cc2occ(CCc3ccccc3)c2[nH]1
InChIKey: CUCMYHOPTSUPIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 255.27, ALogP 3.24, HBA 2, HBD 2, PSA 66.23, QED 0.75
Compound (SMILES): Oc1noc2cc(Cl)c(Cl)cc12
InChIKey: IEAQWYJSDRWQBA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): Cc1cnc2c(NCCN3CCNCC3)nc3cc(-c4ccccc4)sc3n12
InChIKey: DMLRYQRZNYXCBZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.53, ALogP 3.24, HBA 7, HBD 2, PSA 57.49, QED 0.55
Compound (SMILES): CNc1nc2sc(-c3ccc(N4CC=CCC4)cc3)nc2c2c1ncn2C
InChIKey: XOTPQMVSZWZHIW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.49, ALogP 4.05, HBA 7, HBD 1, PSA 58.87, QED 0.55