lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2R7
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 9773.4 nM (pChEMBL 5.010000228881836)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: LanthaScreen Assay: The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners. In a TR-FRET kinase assay, a long-lifetime lanthanide donor species is conjugated to an antibody that specifically binds to a phosphorylated product of a kinase reaction that is labeled with a suitable acceptor fluorophore. This antibody-mediated interaction brings the lanthanide donor and the acceptor into proximity such that resonance energy transfer can take place, resulting in a detectable increase in the FRET signal.The kinase reactions were performed in 384 well microtiter plates in a total reaction volume of 10.05 μL. The assay plates were prepared with 0.05 μL per well of test compound in the appropriate test concentration, as described under preparation of compound dilutions.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1
InChIKey: VFOCEOYWSCCVOD-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 302.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KTPAQUKUOMIFDN-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 313.34, ALogP 2.96, HBA 6, HBD 3, PSA 91.41, QED 0.67
Compound (SMILES): CCN(Cc1ccncc1)c1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: XTSLTQZNZBRQCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 346.4, ALogP 2.19, HBA 8, HBD 1, PSA 98.12, QED 0.59
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccccn2)ncn1
InChIKey: AESKVXGNIRQPSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.34, ALogP 1.78, HBA 8, HBD 2, PSA 106.91, QED 0.59
Compound (SMILES): CC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: BTOVCFAIIUJMFA-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 363.4, ALogP 3.47, HBA 7, HBD 2, PSA 94.02, QED 0.56
Compound (SMILES): CCC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: XCZBUTZZORQJOU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 377.43, ALogP 3.86, HBA 7, HBD 2, PSA 94.02, QED 0.53
Compound (SMILES): CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: MGYQOULZLCGAGW-NHYWBVRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 503.58, ALogP 1.87, HBA 9, HBD 1, PSA 166.98, QED 0.44
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: KIMQVFJKYTXAFU-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 314.33, ALogP 2.35, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): COC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: OQVOEJQVDHUNIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.36, ALogP 0.77, HBA 9, HBD 1, PSA 111.53, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: QGOAHVCCBKWAON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.41, ALogP 1.55, HBA 9, HBD 1, PSA 111.53, QED 0.69
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1
InChIKey: NGSOCOIQUOQTQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 597.84, ALogP 7.97, HBA 8, HBD 0, PSA 82.52, QED 0.2
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)o1
InChIKey: ILOSADSWUHRXHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.84, ALogP 7.97, HBA 8, HBD 0, PSA 82.52, QED 0.2
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1
InChIKey: DKNOIPQLQJGNFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 656.45, ALogP 9.58, HBA 8, HBD 0, PSA 69.38, QED 0.18
Compound (SMILES): CCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: NURFQAXKIXSLRE-AAEUAGOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 483.59, ALogP 1.62, HBA 9, HBD 1, PSA 166.98, QED 0.3
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2cccnc2)ncn1
InChIKey: ZAJZFBGLQXRCPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 318.34, ALogP 1.78, HBA 8, HBD 2, PSA 106.91, QED 0.59
Compound (SMILES): CC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: HHUWJVYTBKEMON-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 2, PSA 94.02, QED 0.55
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: DZKIPUFYJMXAMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 574.27, ALogP 7.31, HBA 8, HBD 0, PSA 95.66, QED 0.22
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: TZGRTYSNKXSCSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 668.77, ALogP 8.75, HBA 8, HBD 0, PSA 95.66, QED 0.18
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: MTUNOSRERUFMFB-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of Dkk1-mediated Wnt/beta-casein signaling in osteosarcoma cells assessed as potentiation of TCF-luciferase response
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.44, ALogP 2.9, HBA 6, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-JTQLQIEISA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of erythropoietin-stimulated STAT5 expressed in human U2OS cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CCCN(CC)C(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: PHAZDIDRFRDJGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.48, ALogP 1.85, HBA 8, HBD 1, PSA 105.54, QED 0.68
Compound (SMILES): CCN(CCC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: DWPLJUAHYRWOBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.48, ALogP 2.79, HBA 8, HBD 1, PSA 105.54, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccc(F)cc2)ncn1
InChIKey: NDEINSMNUHKCPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.35, ALogP 2.52, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): COc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: DHOIHSCVDFPCPW-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.34, ALogP 2.66, HBA 7, HBD 3, PSA 100.64, QED 0.64
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: OVXJQCCQTATYTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 626.22, ALogP 7.61, HBA 8, HBD 0, PSA 95.66, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: XWOIYAXPTUFYIP-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of Dkk1-mediated Wnt/beta-casein signaling in osteosarcoma cells assessed as potentiation of TCF-luciferase response
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.46, ALogP 2.93, HBA 6, HBD 1, PSA 89.18, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(NC(C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CC(C)Nc1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: FORJSACMWZCLAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.31, ALogP 1.59, HBA 7, HBD 2, PSA 94.02, QED 0.75
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccc(Cl)cc2)ncn1
InChIKey: DOIVHRUKMVCXKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 351.8, ALogP 3.03, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Clc1cccc(-c2ccc(N3CCCOCC3)nc2)c1Cl
InChIKey: CVXOUJFIJDKZEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.22, ALogP 4.28, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Clc1cccc(-c2ccc(N3CCCCCC3)nc2)c1Cl
InChIKey: KHQKIQMQYBEYJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.25, ALogP 5.44, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CCN(C(=O)OCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WMNLMYBKRKWSIH-ONGXEEELSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.54, ALogP 1.06, HBA 10, HBD 1, PSA 176.21, QED 0.33
Compound (SMILES): CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QKMYYRKWTLURAF-JQWIXIFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.56, ALogP 1.45, HBA 10, HBD 1, PSA 176.21, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: NUUZIPNBPALDNV-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.36, ALogP 3.11, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(O[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: NUUZIPNBPALDNV-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.36, ALogP 3.11, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(OCc2ccc(F)cc2)ncn1
InChIKey: ORAFRUSBDQFMFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 336.33, ALogP 2.49, HBA 7, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1
InChIKey: HYINVNIMDXBYTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 613.91, ALogP 8.44, HBA 8, HBD 0, PSA 69.38, QED 0.2
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccccc2)ncn1
InChIKey: SQORTIXACHFWII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.36, ALogP 2.38, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)c1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: RDGMEFMTSARPKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.41, ALogP 2.8, HBA 7, HBD 1, PSA 85.23, QED 0.6
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: MQRWGBRKTRNIHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 590.33, ALogP 7.78, HBA 8, HBD 0, PSA 82.52, QED 0.21
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: ZWPGSLLHGDYEPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 684.83, ALogP 9.22, HBA 8, HBD 0, PSA 82.52, QED 0.17
Compound (SMILES): CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: RFISBOUXKIOATP-QCZWPSDZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 532.53, ALogP 0.25, HBA 13, HBD 1, PSA 228.58, QED 0.32
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: ZWQNZSRIZQNENS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 590.33, ALogP 7.78, HBA 8, HBD 0, PSA 82.52, QED 0.21
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: FLPHFDFEWBKUNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 684.83, ALogP 9.22, HBA 8, HBD 0, PSA 82.52, QED 0.17
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: HQTQQNJCSWPZLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.53, ALogP 5.03, HBA 6, HBD 1, PSA 66.55, QED 0.48
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc5c(c4)NC(=O)C5)c(-c4ccncc4)nn13)C2
InChIKey: VNLZZLJDQREEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.58, ALogP 4.82, HBA 7, HBD 1, PSA 101.72, QED 0.42
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: RGULFRDLCMURRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528.02, ALogP 5.85, HBA 7, HBD 1, PSA 101.3, QED 0.31
Compound (SMILES): Clc1ccc(-c2ccc(N3CCCCCC3)nc2)nc1
InChIKey: IYHPBGWFAPNESR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 287.79, ALogP 4.18, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): Clc1cnc(-c2ccc(N3CCCCCC3)nc2)c(Cl)c1
InChIKey: RWZKLUGOMVGQRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.24, ALogP 4.83, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: QYVQTCVWJYOYCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 473.96, ALogP 5.07, HBA 6, HBD 1, PSA 83.62, QED 0.45
Compound (SMILES): CS(=O)(=O)C1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: XVOHGCFKEUXQDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 509.03, ALogP 5.13, HBA 7, HBD 1, PSA 97.45, QED 0.41
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]c(=O)[nH]c45)c(-c4ccncc4)nn13)C2
InChIKey: RJRAKPXBDXRAQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.57, ALogP 4.49, HBA 7, HBD 2, PSA 121.27, QED 0.37
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: IUBYJXRDWGEBMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 484.01, ALogP 5.72, HBA 6, HBD 1, PSA 75, QED 0.35
Compound (SMILES): c1ccc(-c2ccc(N3CCCCCC3)nc2)nc1
InChIKey: CBFGFRWGWQKQRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.52, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: LWABABLLRXSSEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 463.55, ALogP 4.59, HBA 6, HBD 1, PSA 92.07, QED 0.42
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: SHPHMGLVPMJXAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 511.56, ALogP 5.34, HBA 7, HBD 1, PSA 101.3, QED 0.35
Compound (SMILES): Clc1cccnc1-c1ccc(N2CCCCCC2)nc1
InChIKey: IOGGUIGNMLVTMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.79, ALogP 4.18, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): N#Cc1cccnc1-c1ccc(N2CCCCCC2)nc1
InChIKey: CICZDFUOGACVQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.36, ALogP 3.4, HBA 4, HBD 0, PSA 52.81, QED 0.84
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)nn3c(C4CC5CCC(C4)N5)ccnc23)c2cn[nH]c12
InChIKey: QMRARKCWJXXDNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.5, ALogP 4.47, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C(F)(F)F)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: DDKXQHYUVOMKNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 561.57, ALogP 6.22, HBA 7, HBD 1, PSA 101.3, QED 0.28
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(C(F)(F)F)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: YCYUGKLDRQEWPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 517.56, ALogP 6.08, HBA 6, HBD 1, PSA 75, QED 0.31
Compound (SMILES): Clc1cccc(-c2ccc(N3CCOCC3)nc2)c1Cl
InChIKey: LFIQBEKCYPLSFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.2, ALogP 3.89, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CC1CC(C)CN(c2ccc(-c3cccc(Cl)c3Cl)cn2)C1
InChIKey: ACCKQVGBHUBTQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.28, ALogP 5.54, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): Clc1cccc(-c2ccc(N3CCSCC3)nc2)c1Cl
InChIKey: KKUKOKXFIRWXLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.26, ALogP 4.61, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: TWMMLMPCIJQEMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 483.57, ALogP 5.34, HBA 7, HBD 1, PSA 92.85, QED 0.42
Compound (SMILES): O=C1CCCN1c1ccc(-c2cccc(Cl)c2Cl)cn1
InChIKey: UNNASXIITOUHOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.18, ALogP 4.18, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): O=C1CCC(=O)N1c1ccc(-c2cccc(Cl)c2Cl)cn1
InChIKey: LVNHIYXJYVDVRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.16, ALogP 3.71, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): Cc1cccnc1-c1ccc(N2CCCCCC2)nc1
InChIKey: WAUXJESDNRICOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.38, ALogP 3.83, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): COc1cccc(-c2c(-c3ccncc3)nn3c(C4CC5CCC(C4)N5)ccnc23)c1
InChIKey: QBKVXGRJENYUEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 411.51, ALogP 4.46, HBA 6, HBD 1, PSA 64.34, QED 0.54