lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Pyridoxal kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00764
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Phosphatidylethanolamine-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30086
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase, platelet type (SINGLE PROTEIN), Homo sapiens
UniProt: Q01813
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Membrane-associated progesterone receptor component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00264
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P5Z2
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54619
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGJ0
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: 26S proteasome regulatory subunit 6B (SINGLE PROTEIN), Homo sapiens
UniProt: P43686
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Uncharacterized protein FLJ45252 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZSR9
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Ras-related protein Rab-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P61026
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 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CC1CCN(CCNC(=O)c2ccn(-c3ccc(F)cc3)n2)CC1
InChIKey: IVMYEOAKBLJKSJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.41, ALogP 2.47, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CC(C)COCC(NC(=O)c1cnccn1)c1ccco1
InChIKey: AYMIHXFSGWTNPP-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.33, ALogP 2.21, HBA 5, HBD 1, PSA 77.25, QED 0.85
Compound (SMILES): Cc1ccc(OCCC(=O)N2CCOCC2c2ncon2)cc1C
InChIKey: YLVYOPMCLCUVQN-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.37, ALogP 2.06, HBA 6, HBD 0, PSA 77.69, QED 0.83
Compound (SMILES): CC(Cn1cccn1)NCc1csc(Cc2ccccc2)n1
InChIKey: VZBQECNRMQOSBM-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.44, ALogP 3.11, HBA 5, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): CCn1nc2c(cc1=O)CN(Cc1coc(-c3ccccc3)n1)CC2
InChIKey: UESHZGOBGOOOIA-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 2.48, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): c1csc(-c2noc(CCCN3CCCC3Cn3cncn3)n2)c1
InChIKey: NXSHRTSLDCZRNJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.49, HBA 8, HBD 0, PSA 72.87, QED 0.66
Compound (SMILES): Cc1cc(C2CCCN2CCC(=O)N2CCc3sccc3C2)no1
InChIKey: BQFPHEHQYUDSJK-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.47, ALogP 3.16, HBA 5, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3ccccc3)n1)CC2
InChIKey: RCZWXZYJHKRWHN-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.99, HBA 6, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnc(CN3CCc4nn(C)c(=O)cc4C3)o2)cc1
InChIKey: NIGBFSOYSHLYND-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10470.85 nM (pChEMBL 4.980000019073486)
Descriptors: MW 337.38, ALogP 1.7, HBA 7, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3ccc(F)cc3)n1)CC2
InChIKey: LPQSBPYPEJWALV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.36, ALogP 2.13, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccc(F)c3)n1)CC2
InChIKey: SJHXVIKZCWBUBM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17011.36 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.36, ALogP 2.13, HBA 6, HBD 0, PSA 64.16, QED 0.73
Compound (SMILES): CCc1nc2n(n1)CC(NCc1nnc(C(C)C)o1)CC2
InChIKey: WUXORDOOUGMIAQ-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 1.45, HBA 7, HBD 1, PSA 81.66, QED 0.9
Compound (SMILES): CC(C)c1nc2n(n1)CC(NCc1nnc(C3CC3)o1)CC2
InChIKey: CFMYBAFPDYRMQK-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 1.77, HBA 7, HBD 1, PSA 81.66, QED 0.91
Compound (SMILES): CCc1nnc(CNC2CCc3nc(C(C)C)nn3C2)o1
InChIKey: OPPVNJISMMHYJV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 1.45, HBA 7, HBD 1, PSA 81.66, QED 0.9
Compound (SMILES): CC(C)c1nc2n(n1)CC(NCc1ncc(C(C)(C)C)o1)CC2
InChIKey: UESLUWJYRVQVOA-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.44, ALogP 2.79, HBA 6, HBD 1, PSA 68.77, QED 0.94
Compound (SMILES): CC(NC(=O)Nc1cccnc1N1CCCC1)c1ccn(C)c1
InChIKey: BROILFAMGBZVEV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.4, ALogP 2.9, HBA 4, HBD 2, PSA 62.19, QED 0.91
Compound (SMILES): Cc1nn(C)c(Cl)c1C1CCCN1CC(=O)Nc1cccnc1
InChIKey: MFZUHFMLMWJORP-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.82, ALogP 2.55, HBA 5, HBD 1, PSA 63.05, QED 0.93
Compound (SMILES): CC(C)c1nc2n(n1)CC(NCc1nc(C3CC3)no1)CC2
InChIKey: YTNXZGMZPYMFIH-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 1.77, HBA 7, HBD 1, PSA 81.66, QED 0.91
Compound (SMILES): CC(C)n1cnnc1C1CCCN(C(=O)COCc2ccccc2)C1
InChIKey: BRTVHJFASUDJGK-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.44, ALogP 2.78, HBA 5, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): CCCc1nc(C)c(C(=O)NCCNc2ncccc2C#N)s1
InChIKey: HHFBAYMSRAXZQL-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 2.51, HBA 6, HBD 2, PSA 90.7, QED 0.76
Compound (SMILES): Cc1nc(C(C)(C)C)sc1C(=O)NCCNc1ncccc1C#N
InChIKey: YYAWBNKKSFTUSO-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.46, ALogP 2.86, HBA 6, HBD 2, PSA 90.7, QED 0.81
Compound (SMILES): Cc1ncsc1C(=O)NCCNc1ncccc1C#N
InChIKey: UFBYRVAZJVFXDD-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.35, ALogP 1.56, HBA 6, HBD 2, PSA 90.7, QED 0.81
Compound (SMILES): CCc1nc(C)c(C(=O)NCCNc2ncccc2C#N)s1
InChIKey: OUDZRWUFKWQEMX-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 2.12, HBA 6, HBD 2, PSA 90.7, QED 0.8
Compound (SMILES): Cc1ncc(C(=O)NCCNc2ncccc2C#N)s1
InChIKey: BTYGHTJPPVIRAM-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.35, ALogP 1.56, HBA 6, HBD 2, PSA 90.7, QED 0.81
Compound (SMILES): Cc1nc(C(C)C)sc1C(=O)NCCNc1ncccc1C#N
InChIKey: OBFINTYFFCEGDL-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 2.68, HBA 6, HBD 2, PSA 90.7, QED 0.8
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1CCC(Nc2ccc(F)cc2)CC1
InChIKey: KACFCMSEKKJHJX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.39, ALogP 4.16, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): Cc1nc(C)c(C(=O)NCCNc2ncccc2C(F)(F)F)s1
InChIKey: XGHZVAMCLUQSCC-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.36, ALogP 3.02, HBA 5, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1CCC(Nc2cccnn2)CC1
InChIKey: YYVVNTRMIRUGHJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.43, ALogP 3.28, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): CC(=O)NCC1CCN(c2cc(C)nc(-c3ccncc3)n2)CC1
InChIKey: ASRMEBPVFZTOQW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 63954.12 nM (pChEMBL 4.190000057220459)
Descriptors: MW 325.42, ALogP 2.2, HBA 5, HBD 1, PSA 71.01, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CN2CCC(N3CCNC3=O)CC2)on1
InChIKey: JRTCURQGFAOVNQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 1.4, HBA 5, HBD 2, PSA 90.71, QED 0.86
Compound (SMILES): CC(=O)N(Cc1noc(C)n1)C1CCN(Cc2cccc(C#N)c2)C1
InChIKey: RVPSPGWKZUHJSL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 1.87, HBA 6, HBD 0, PSA 86.26, QED 0.83
Compound (SMILES): O=C(NCc1csc(Br)c1)c1cnccn1
InChIKey: IMGXTGWULQPTPV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.17, ALogP 2.23, HBA 4, HBD 1, PSA 54.88, QED 0.95
Compound (SMILES): CNc1cc2c(nn1)CCN(C(=O)c1coc(Br)c1)C2
InChIKey: HYZNEHWVXIXTJJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51336.08 nM (pChEMBL 4.289999961853027)
Descriptors: MW 337.18, ALogP 2.07, HBA 5, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): CCc1n[nH]c(C2CN(Cc3nc(C4CC4)no3)CCO2)n1
InChIKey: JHJBRLTZGCTQGV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.35, ALogP 1.2, HBA 7, HBD 1, PSA 92.96, QED 0.89
Compound (SMILES): c1cnnc(N2CCCC(NCc3ccncc3)C2)c1
InChIKey: CBUKSWLTQYTRHJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.35, ALogP 1.63, HBA 5, HBD 1, PSA 53.94, QED 0.91
Compound (SMILES): COc1c(C)cnc(CN(C)C(=O)c2cccnc2N(C)C)c1C
InChIKey: ZYXNCVYSFGGOAG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 2.44, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCCN(Cc3cscn3)CC2)cc1
InChIKey: CABXSQWQVHPPQB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.46, ALogP 3.16, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): COc1cccc(COCC(=O)N2CCCC(n3cccn3)C2)c1
InChIKey: CFILEOYDMGGSMS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.4, ALogP 2.27, HBA 5, HBD 0, PSA 56.59, QED 0.82
Compound (SMILES): O=C(COCCc1ccccc1)N1CCCC(n2cccn2)C1
InChIKey: HVBCOHSPXZAEMP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.4, ALogP 2.31, HBA 4, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): N#CCc1ccc(OCC(=O)N2CCCC(n3cccn3)C2)cc1
InChIKey: GGSRCHHSCIUONJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.38, ALogP 2.19, HBA 5, HBD 0, PSA 71.15, QED 0.85
Compound (SMILES): Cc1cnn(CC2CCCN2C(=O)c2cccc3c2OCO3)c1
InChIKey: BDEVSXKARCEUSE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.36, ALogP 2.23, HBA 5, HBD 0, PSA 56.59, QED 0.87
Compound (SMILES): Cc1cccc2c1CCN(c1cc(N3CCCC3CO)ncn1)C2
InChIKey: GZXNVQNCIUYSIK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.43, ALogP 2.31, HBA 5, HBD 1, PSA 52.49, QED 0.94
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(Cc3cscn3)CC2)cc1
InChIKey: SQYDZTXNXNSKIW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.4, ALogP 3.48, HBA 4, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(=O)N(C)Cc2ncc(C)c(OC)c2C)c1
InChIKey: JTLMDCOTKAGQAP-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.41, ALogP 3, HBA 5, HBD 0, PSA 60.89, QED 0.81
Compound (SMILES): Cc1ccn2ncc(C(=O)N3CCCC(n4nc(C)nc4C)C3)c2n1
InChIKey: KXMVXHUIKRELRV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.4, ALogP 1.72, HBA 7, HBD 0, PSA 81.21, QED 0.71
Compound (SMILES): COc1c(C)cnc(CN(C)C(=O)c2ccccc2F)c1C
InChIKey: KOWODIAKXJSKDB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.35, ALogP 3.12, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(NC(=O)NCCOc1ccc(Cl)cc1)c1nncn1C
InChIKey: OTXHPBJGBULFPX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.78, ALogP 1.91, HBA 5, HBD 2, PSA 81.07, QED 0.8
Compound (SMILES): O=C(CCNC(=O)c1ccoc1)Nc1cccc(F)c1
InChIKey: GMDSQSCUNMXMHW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.27, ALogP 2.18, HBA 3, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): O=C(CCNC(=O)c1ccoc1)Nc1cc(F)ccc1F
InChIKey: JWJHJFLAZKTGMN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.26, ALogP 2.32, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): O=C(CCNC(=O)c1ccoc1)Nc1cc(F)cc(F)c1
InChIKey: OZVHSCYHYASNPJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.26, ALogP 2.32, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2c2ccncc2)cn1
InChIKey: KJARQYZUKGSTKD-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.35, ALogP 2.85, HBA 4, HBD 1, PSA 67.35, QED 0.95
Compound (SMILES): COc1ccc(C2CCCN2C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: AJQCXXQHBRYQAM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.38, ALogP 3.47, HBA 4, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): Cn1cnnc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIKey: FUIVRBYGCGEVLS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.37, ALogP 1.61, HBA 6, HBD 0, PSA 69.48, QED 0.84
Compound (SMILES): COCCOc1ccc(NC(=O)N2CCCC2c2ccsc2)cn1
InChIKey: VGWMNGLZOHVHKB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.44, ALogP 3.54, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)N2CCCC(c3nncn3C)C2)cc1
InChIKey: GWWBTXDHEPFMNM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.39, ALogP 1.77, HBA 5, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): COCCOc1ccccc1C(=O)N(C)Cc1ncc(C)c(OC)c1C
InChIKey: QBFQPTWSCFXQBZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.44, ALogP 3, HBA 5, HBD 0, PSA 60.89, QED 0.68
Compound (SMILES): COCCOc1ccc(NC(=O)N2CCCC2c2cccs2)cn1
InChIKey: GGGYGPZBGGOEDD-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.44, ALogP 3.54, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1c(C)cnc(CN(C)C(=O)c2ccccc2O)c1C
InChIKey: MELVUISRCFOPAI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.36, ALogP 2.68, HBA 4, HBD 1, PSA 62.66, QED 0.94
Compound (SMILES): CC(NC(=O)NCCCOc1ccccc1F)c1nncn1C
InChIKey: NAGIXSDGMOGBPQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.36, ALogP 1.78, HBA 5, HBD 2, PSA 81.07, QED 0.76