lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: ATP-dependent RNA helicase DDX1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92499
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Eukaryotic translation initiation factor 5B (SINGLE PROTEIN), Homo sapiens
UniProt: O60841
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: General transcription and DNA repair factor IIH helicase subunit XPD (SINGLE PROTEIN), Homo sapiens
UniProt: P18074
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76MJ5
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Phenylalanine--tRNA ligase beta subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD9
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Ferrochelatase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P22830
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Glycine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P41250
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04899
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYD1
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
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 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Br.CCOC(=O)c1ccc(/N=c2\scc(C)n2CC)cc1
InChIKey: ASYSTZNYVWHDKS-YFKNTREVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.39, ALogP 3.29, HBA 5, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1
InChIKey: FPVBOIBRAJSZDR-LKUDQCMESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.22, ALogP 5.78, HBA 3, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1
InChIKey: CRRPSFRXTYVPDC-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: DHJHXGUOVSKGMP-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): C/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-NIQTYAIASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: WKBONCKMQBTCKE-XDJHFCHBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 3.12, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NKOYTTWZDJNKOM-AFUMVMLFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 431.29, ALogP 4.82, HBA 4, HBD 1, PSA 67.24, QED 0.37
Compound (SMILES): N#C/C(=C(\O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: JZHIXRVDMIFDOU-FOWTUZBSSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=Cc3ccccc3OC2)cc1
InChIKey: GYJFZWUZJTXRMN-VCHYOVAHSA-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 294.31, ALogP 3.26, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1
InChIKey: DMRDBIFOILHUKV-WOJGMQOQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  31470 nM (pChEMBL 4.501999855041504)
Descriptors: MW 348.43, ALogP 2.26, HBA 6, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1
InChIKey: VKZXHNORZJCJDH-QGOAFFKASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.38, ALogP 3.68, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: SNDBUJJWVFFMOR-QPZBGDMRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.01, ALogP 1.67, HBA 7, HBD 3, PSA 101.35, QED 0.43
Compound (SMILES): Cc1cc(O)ccc1/N=C/c1c(C(F)(F)F)n[nH]c1O
InChIKey: HHIDBKPOXBPKFC-FZSIALSZSA-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 285.23, ALogP 2.9, HBA 4, HBD 3, PSA 81.5, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: YHJDAQREFKAHPQ-BUVRLJJBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.61, ALogP 3.97, HBA 4, HBD 3, PSA 89.59, QED 0.31
Compound (SMILES): COCCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CZYSUKRIVSHGPN-PNHLSOANSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  23800 nM (pChEMBL 4.623000144958496)
Descriptors: MW 524.65, ALogP 4.01, HBA 8, HBD 1, PSA 116.64, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: BTWCGUSSPMYFJJ-MOHJPFBDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.47, ALogP 1.95, HBA 8, HBD 0, PSA 104.26, QED 0.46
Compound (SMILES): CC(Nc1cccc2ccccc12)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WIMFHPKYBHCUFP-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 3.7, HBA 5, HBD 2, PSA 96.63, QED 0.4
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: KZEADLVWXDALNK-ZZEZOPTASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 2.49, HBA 6, HBD 2, PSA 107.28, QED 0.76
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2ccccc2C)c1O
InChIKey: ZSWKABVFLVZEJK-VXLYETTFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.38, ALogP 2.57, HBA 7, HBD 3, PSA 126.09, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)cc1
InChIKey: MGSFMLQIWJDPBN-FYJGNVAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.35, ALogP 3.28, HBA 6, HBD 1, PSA 105.67, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(O)cc2)c1O
InChIKey: RFDATBVTFREXAW-REZTVBANSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.3, ALogP 1.06, HBA 6, HBD 4, PSA 115.04, QED 0.5
Compound (SMILES): CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1
InChIKey: WHHGFGLZIMTGAT-ZPHPHTNESA-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 431.95, ALogP 4.53, HBA 7, HBD 1, PSA 86.45, QED 0.41
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIKey: YOVABDCRZCCORI-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.19, ALogP 3.9, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): Cc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)n1
InChIKey: QYFCTZDWWHQJOL-CIAFOILYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.11, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): Cc1cc(/C=N\NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1
InChIKey: CPFCFQIAIRSHKJ-QRVIBDJDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.47, ALogP 4.47, HBA 5, HBD 1, PSA 59.28, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccncc2)c1O)CCCC3
InChIKey: NARWFDHOCNXDML-SRZZPIQSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.36, ALogP 3.94, HBA 6, HBD 1, PSA 101.76, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIKey: LGYVNPCOVSZACQ-DJKKODMXSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 4.08, HBA 6, HBD 1, PSA 94.19, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1
InChIKey: QCAGTQLEIZURSH-GZIVZEMBSA-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 463.72, ALogP 3.83, HBA 6, HBD 2, PSA 88.74, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2cccc(C)c2)nc1C
InChIKey: SLBIKVJTOIOCCT-CXUHLZMHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.39, ALogP 3.38, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1
InChIKey: JUFTZTOABUZIDE-YIERNNEGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.37, ALogP 4.41, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIKey: ZEOAOTRMQPJDQG-BMRADRMJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.7, ALogP 4.31, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: SPKHEQRHPVZIPW-RCCKNPSSSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 3.13, HBA 7, HBD 1, PSA 65.88, QED 0.63
Compound (SMILES): COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIKey: AUCGBRBNYNANFN-VCHYOVAHSA-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 318.34, ALogP 2.73, HBA 7, HBD 1, PSA 76.7, QED 0.46
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1
InChIKey: FIKBXMFWXNIKGV-QJEIIOHGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 1.98, HBA 5, HBD 1, PSA 49.88, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(O)c1
InChIKey: SWEUKFQMZLSQHS-YZSQISJMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.59, ALogP 3.81, HBA 7, HBD 3, PSA 120.33, QED 0.29
Compound (SMILES): COc1ccc(N/N=C/c2c(C(=O)O)ccc3ccccc23)cc1
InChIKey: LPJRVDPDVMVRRE-UDWIEESQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.35, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): COc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccccn2)c1
InChIKey: MDECPEJRIVFAAD-QOCHGBHMSA-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 331.38, ALogP 3.27, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(N)=S
InChIKey: BOHBMSDOSSIYSK-OMCISZLKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C\c1ccccc1
InChIKey: FVGXEYBPNYNLRK-JMIUGGIZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.29, ALogP 4.09, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: WMVBZPNDLUXGDJ-KEBDBYFISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.38, ALogP 2.32, HBA 8, HBD 3, PSA 142.88, QED 0.33
Compound (SMILES): COC(=O)N/N=C/c1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: RZNFYNKPFDRLLU-WHNVYWEUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.75, ALogP 4.15, HBA 6, HBD 2, PSA 95.64, QED 0.5
Compound (SMILES): O=C(N/N=C\c1cc(Cl)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RVUJQYRYUXXFNM-BKUYFWCQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.91, ALogP 2.98, HBA 5, HBD 2, PSA 99.07, QED 0.57
Compound (SMILES): CCC(=O)Oc1ccc(C/C(=N\O)c2ccc(O)cc2O)o1
InChIKey: WUOVOMDOKHRJIO-FOWTUZBSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.29, ALogP 2.43, HBA 7, HBD 3, PSA 112.49, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1OC
InChIKey: LQYLQIVZSCODTL-NGYBGAFCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.74, ALogP 2.18, HBA 7, HBD 2, PSA 94.65, QED 0.5
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c(/C=N\NC(=O)c3ccc(N)cc3)c2)cc1C
InChIKey: XVOBGLSAVMMBSJ-GCIOFKFVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2616.26 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.44, ALogP 4.77, HBA 6, HBD 3, PSA 112.43, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21
InChIKey: PCHDAEOWFCRXJW-UDWIEESQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.4, ALogP 3.9, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIKey: UWEQTFKJRWRUHV-QGMBQPNBSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21
InChIKey: YUMBXMNVAVLQON-ZZEZOPTASA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.36, ALogP 3.66, HBA 4, HBD 0, PSA 58.97, QED 0.64
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: WDPAIMDQTHEXQA-OEAKJJBVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.41, ALogP 3.34, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZTGNFYVLOOTPJA-FSJBWODESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.42, ALogP 4.66, HBA 8, HBD 2, PSA 109.47, QED 0.36