lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-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 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR-1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat NET expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: NFBXJAYFPJYHPU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.46, ALogP 2.38, HBA 8, HBD 1, PSA 105.09, QED 0.52
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: RSPKMGDZBNPGGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid-specific tyrosine phosphatase T36E mutant
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazolum as substrate preincubated for 5 mins followed by substrate addition ande measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 transfected in HEK293T cells incubated for 16 hrs ans measured after 30 mins by luminol-chemiluminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.31, ALogP 4.1, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human recombinant Akt3
Measurement: IC50 > 2119 nM (pChEMBL 5.673999786376953)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in alpha-MSH-induced mouse B16 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 152.22, ALogP 1.34, HBA 1, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): Nc1ncnc2c1N=C(c1ccccc1)CCN2
InChIKey: WNTAZUFBXXQBAO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: SBIHYFXAQCCJKP-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.47, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: XZLOCXAETCREOE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.53, ALogP 4.66, HBA 5, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: BESCHBVTVJFEFE-UHFFFAOYSA-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 409.49, ALogP 3.96, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
InChIKey: CNOXMTLXQYVWRB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: OTXIWAPYGGTWCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: IXQNRYRNLQWBMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: NYXUKPHUZOEPNR-UHFFFAOYSA-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 367.47, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: CRNZRYXEPNJZIM-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 3.85, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIKey: JBLGCZDPPLPWSW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.41, ALogP 4.4, HBA 5, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: WWHQWVQIQOJOSU-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 255.66, ALogP 0.69, HBA 3, HBD 1, PSA 83.66, QED 0.49
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FDEACFAXFCKCHZ-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against low affinity component of adenosine A1 receptors from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: IBCXZJCWDGCXQT-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIKey: CIUPYBFUPLMRLH-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.97, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1
InChIKey: IVRLAVIATUXSQY-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.33, ALogP 2.56, HBA 7, HBD 1, PSA 103.13, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: ONRUPQZDNIVCQK-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.44, ALogP 3.01, HBA 6, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)s1
InChIKey: GGCAYAQYGQEGHS-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 3.32, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: GCKFUYQCUCGESZ-BPIQYHPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 324.46, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): S=C([S-])OC1CC2CC1C1CCCC21.[K+]
InChIKey: IGULCCCBGBDZKQ-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): Cc1ccc(O)c(/N=N\c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-PFONDFGASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: RDOBOPJBMQURAT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.98, ALogP 6.23, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: OIGHTPDWPMLMGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 226.32, ALogP 2.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: ZJCDVVPVKYCBGQ-BJMVGYQFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.29, ALogP 2.98, HBA 4, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cc1cccc(/C=C\c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-KHPPLWFESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: APELATXVYUQGPA-UHFFFAOYSA-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 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-LLVKDONJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12
InChIKey: QEXQTLSRHJGDRC-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 4.63, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVVIBUHLQIYUEU-IWIISZHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding constant against E203Q,D204N,D206N EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1603.99
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: XERLNCVIGMCAMO-UHFFFAOYSA-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 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: PPDLAUCFAOODER-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 by stopped flow CO2 hydrase assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 330.37, ALogP 1.09, HBA 4, HBD 4, PSA 131.07, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: YOBHVPWWYDUPFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
InChIKey: DXZWNXBIUIRQRE-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.3, ALogP 2.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: COHNLJWJOJWBLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 285.3, ALogP 2.36, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QDDQSSZZYNCVHC-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 4, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QSBGWDDCOJYQGY-KOQODJNWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 774.92, ALogP 1.19, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): Cc1occc1C(=O)n1nnc2ccccc21
InChIKey: DTUKMQFBFZXVKB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  8961.41 nM (pChEMBL 5.047999858856201)
Descriptors: MW 227.22, ALogP 2.02, HBA 5, HBD 0, PSA 60.92, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIKey: KTPSEIKHZBDCBJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.32, ALogP 3.42, HBA 7, HBD 1, PSA 111.39, QED 0.74
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-]
InChIKey: WEDPZHMFZWFEPC-UHFFFAOYSA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.26, ALogP 4.41, HBA 7, HBD 2, PSA 130.19, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QVUUUSJUORLECR-XNIJJKJLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): O=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GITBPKOUXTVFJA-UHFFFAOYSA-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 267.24, ALogP 2.41, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIKey: CTZZUWAZSPNALO-AWEZNQCLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.92, ALogP 4.06, HBA 7, HBD 1, PSA 111.39, QED 0.71
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1
InChIKey: WXXHFZLFNUHSEB-NTMALXAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.71, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): N[C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)(O)O)c1O)C(=O)O
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 420.19, ALogP 3, HBA 4, HBD 5, PSA 141.08, QED 0.45
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: KEZGKNMBDPIMBJ-SREVYHEPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.27, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1
InChIKey: QWGJENMOSGJVGI-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: VKXJIEMSZDBZKJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K by radiometric filter binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77