lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 38-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2R7
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-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 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Lumi kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged wild-type human c-MET (956 to 1390 residues) extracted from baculovirus infected Sf21 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged recombinant human c-MET D1228N mutant (956 to end residues) extracted from baculovirus infected Sf9 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccn1
InChIKey: ANVFTVYZRBNRQR-YBFXNURJSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: ZBJPAPFVFRJLEQ-YBFXNURJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)C2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VKAJUOOPAOQEJT-LPYMAVHISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.6, ALogP 4.36, HBA 8, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): Cc1sc(N/N=C/c2cccs2)nc1-c1ccccc1
InChIKey: AWDSAJYBMPMVJZ-MHWRWJLKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.42, ALogP 4.63, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: OYDUQZJWGLUISR-XDJHFCHBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.75, ALogP 3.5, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccn1
InChIKey: DNFFPBKFHTVMKK-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 272.31, ALogP 3.25, HBA 4, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1
InChIKey: GMACEGSQYKZCFD-LZYBPNLTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O
InChIKey: MSESHGTVOSFQNM-LPYMAVHISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.48, ALogP 2.47, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): CN(/N=C/c1cc(Br)cs1)c1cnc2ccccc2n1
InChIKey: QSOMQODMIIEZAZ-REZTVBANSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.24, ALogP 3.92, HBA 5, HBD 0, PSA 41.38, QED 0.53
Compound (SMILES): Oc1c(/C=N/c2cccnc2)sc2ccccc12
InChIKey: SGLVVBQJUSGTHI-CXUHLZMHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.32, ALogP 1.39, HBA 7, HBD 3, PSA 90.34, QED 0.57
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21
InChIKey: FSSPFNPJPNQALE-BUVRLJJBSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 362.48, ALogP 3.62, HBA 5, HBD 0, PSA 60.45, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1
InChIKey: UQXXCSADSBHOBJ-SSDVNMTOSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 7379 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.37, ALogP 2.93, HBA 6, HBD 2, PSA 110.36, QED 0.51
Compound (SMILES): Br.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1
InChIKey: DFBVSQDCDICOOO-ZIOFAICLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.38, ALogP 3.86, HBA 5, HBD 1, PSA 45.98, QED 0.87
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/C=C/c1ccco1
InChIKey: UVNSEDVEFHGOJA-KLKIZMIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.29, ALogP 2.38, HBA 6, HBD 1, PSA 106.97, QED 0.48
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: YOSCHXBWQNRKNN-VXLYETTFSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  28181 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.13, HBA 5, HBD 2, PSA 71.53, QED 0.57
Compound (SMILES): CCC(CC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: DVJLWRRGZDRSCE-CIAFOILYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.45, ALogP 3.58, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(F)c1
InChIKey: XBTBHSBTLSZTCX-WOJGMQOQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.32, ALogP 2.02, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(N=Nc3ccccc3)ccc2O)[nH]n1
InChIKey: MYRZXWUXBILNBB-IEDMXBAFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 348.37, ALogP 3.6, HBA 6, HBD 3, PSA 115.09, QED 0.37
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1
InChIKey: BHIUFNZKXFDGDQ-RGVLZGJSSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10397 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.43, ALogP 3.05, HBA 8, HBD 1, PSA 86.45, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: BQUUTNOUIXDXTN-NJNXFGOHSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.06, QED 0.59
Compound (SMILES): CC1(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1(Br)Br
InChIKey: OJMKDDVNHXYWDF-YIXHJXPBSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10338 nM (pChEMBL 4.989999771118164)
Descriptors: MW 395.01, ALogP 2.53, HBA 5, HBD 1, PSA 97.74, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1O
InChIKey: NNZAAVIYYYNWKW-CXUHLZMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.3, ALogP 2.96, HBA 4, HBD 2, PSA 74.68, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIKey: HBVFSUVRAAPAKQ-UFFVCSGVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QLEPDINUSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 833.79 nM (pChEMBL 6.078999996185303)
Descriptors: MW 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(/C=N\NC(=O)C3C(=O)NCC3c3ccccc3)o2)cc1Cl
InChIKey: YGJVACXHSXLFJY-ZRGSRPPYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.88, ALogP 3.89, HBA 4, HBD 2, PSA 83.7, QED 0.37
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cc(Cl)ccc1O
InChIKey: UILGZOPYAIEXTJ-ZUCBPKHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.73, ALogP 3.46, HBA 4, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1Br
InChIKey: UXAVEGZAUVEVFY-OEAKJJBVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.28, ALogP 4.65, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cc1csc(N/N=C\c2cccnc2)n1
InChIKey: YPGIPIUERQQZJE-SDQBBNPISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.29, ALogP 2.29, HBA 5, HBD 1, PSA 50.17, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc(OC)c1
InChIKey: HAVMUTBUJTZUNH-SFQUDFHCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.48, ALogP 2.4, HBA 8, HBD 0, PSA 83.03, QED 0.59
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: KQGQCIDNQUHGHZ-GZTJUZNOSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 43958 nM (pChEMBL 4.360000133514404)
Descriptors: MW 253.31, ALogP 2.41, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)C/C(=N\NC(=O)c2ccccc2O)CC1
InChIKey: MTJYKJBXBNDMKU-PDGQHHTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.36, ALogP 2.54, HBA 5, HBD 2, PSA 87.99, QED 0.66
Compound (SMILES): COCC/N=C1/Sc2nc3c(C)cccc3cc2CN1Cc1ccco1
InChIKey: FIUFLAMLZBCURL-QZQOTICOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.47, ALogP 4.25, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: PPHVBWSUSWHLMJ-PJOPPIIISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.44, ALogP 3.56, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: ZLHIBKOWMNNATL-UDWIEESQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.4, ALogP 3.81, HBA 5, HBD 2, PSA 70.89, QED 0.44
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccc(OC)cc3)nc3n2CCS3)cc1
InChIKey: YMPZQZIFBHBCIN-FYJGNVAPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 4.42, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): COc1ccccc1/C=N\Nc1cc(C)nc(-n2nc(C)cc2C)n1
InChIKey: JKJLHGBOKWUCPK-ODLFYWEKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N
InChIKey: LYZYLQZJMFJEET-LHHJGKSTSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 52940 nM (pChEMBL 4.28000020980835)
Descriptors: MW 341.17, ALogP 1.17, HBA 8, HBD 4, PSA 121.58, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1
InChIKey: SWHBSYCKEVBSRH-WOJGMQOQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 315.37, ALogP 2.9, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: BZJYTIGGFLSTDM-ZTQUWTGOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.39, ALogP 4.25, HBA 4, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OTILIJDPGGEYDH-BMRADRMJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.87, ALogP 4.8, HBA 4, HBD 2, PSA 66.99, QED 0.59
Compound (SMILES): C/C(CC(c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\NC(N)=S
InChIKey: XHLDAIZLKVYAIV-WSDLNYQXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.46, ALogP 3.23, HBA 5, HBD 3, PSA 100.85, QED 0.36
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/Nc1nc2ccccc2[nH]1
InChIKey: VPAZIWAOGWZELX-CGZFJWOTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.21, ALogP 4.4, HBA 3, HBD 2, PSA 53.07, QED 0.55