lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 = 6267 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-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 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR catalytic domain expressed in insect cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of GST-tagged human HER2 catalytic domain expressed in insect cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R mutant expressed in mouse Ba/F3 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant expressed in mouse Ba/F3 cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M mutant expressed in mouse Ba/F3 cells
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=NC=NC2)NC1=O
InChIKey: HSZNKTZWJAXWMX-MFVUMRCOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1024.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HEDIMRQGQQTKEN-FSTUWDRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1522.56
Compound (SMILES): CCOP(=O)(O)N[C@H](C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCC(=O)O)[C@@H](C)CC
InChIKey: FJOOVUXYFAXWST-NUTKFTJISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 458.45, ALogP 0.64, HBA 6, HBD 6, PSA 180.08, QED 0.18
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3N2C1=O
InChIKey: YMEXHIACKAXZLZ-QNOWPQSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1082.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MCIUMEGRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1096.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: JETREHBNPJNSMA-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.39, ALogP 0.89, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: JETREHBNPJNSMA-ZIAGYGMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 0.89, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: XJRYTXUCURQKKH-ONGXEEELSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.31, ALogP -0.14, HBA 4, HBD 4, PSA 115.73, QED 0.53
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: LHCIROHUTQLZCZ-UAHBXPJSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibitory concentration against somatostatin receptor type 1 expressed in CHO-K1 cells using [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 as radioligand; (n=2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1035.26
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-WHJDYOKUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=5)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1161.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: YUGCTVUDIHCBJW-IYJSSIKKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1175.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: YFIRAPWYJSMMON-LSDIYBFFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Relative effective concentration against human somatostatin receptor type 2 expressed in CHO cells; (n=3)
Measurement: EC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1337.28
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c([125I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-LPZFYQIUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1161.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: YFIRAPWYJSMMON-IWHXLGKZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1337.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: WPPHUOBXUDNCMS-FLILSOCVSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2463.7
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O)C(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1
InChIKey: LXJQVNLDGXRPMA-BHORDQJWSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 2479.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O
InChIKey: XOVBDNRPYOMPJV-FLILSOCVSA-N
Target: Serpin H1 (SINGLE PROTEIN), Mus musculus
UniProt: P19324
Assay: Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 2465.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-KYFADEEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1419.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC1(C)C)C(=O)O
InChIKey: FZVUYUWWXDKAEF-POSKKVNKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity towards human Urotensin 2 receptor was determined
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1089.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: GBONBLHJMVUBSJ-SAQZUZQPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Activity of peptidic agonists on corticotropin releasing factor receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 4757.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HJSHHKYBJGLKED-HCFKQQSISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 689.81, ALogP 2.4, HBA 8, HBD 8, PSA 220.18, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: OWDOCURJLMAIAG-QPGFMSSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 673.83, ALogP 1.91, HBA 9, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: NNURVGMTUXZNGM-JGSJVDHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 670.76, ALogP 0.42, HBA 9, HBD 9, PSA 263.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UENZKDCRLDALQL-QSFSQKMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 657.72, ALogP 0.63, HBA 9, HBD 9, PSA 257.48, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: AOFIIRBNRCTWMC-QSFSQKMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 656.74, ALogP 0.03, HBA 9, HBD 9, PSA 263.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O
InChIKey: STPAXVLLCFADQC-QIBSBUDHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 627.74, ALogP 1.56, HBA 8, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)[C@@H](N)Cc2ccccc2)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: IEXZCRCUTXWIOG-YQYNHZONSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1278.57
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: ONULSBMAGJYJNA-YLGVKUCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 627.74, ALogP 1.56, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: XVFOTUZZIWEJJJ-HYDRUCDASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 593.72, ALogP 1.37, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HMEXSDPPTLXVOF-GOQCWZIISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 641.77, ALogP 1.81, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QPJLKYBUIIDXMX-SLUOTGAWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 705.81, ALogP 2.1, HBA 9, HBD 9, PSA 240.41, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: XUBZJKQOLJQSQT-WAOXOFBASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 679.77, ALogP 1.12, HBA 9, HBD 9, PSA 248.86, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: MHWKVPDWVONOAC-NPZLAWLJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 599.69, ALogP 0.78, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: XPXZDWWAZUVRHS-HLFCFCHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 593.72, ALogP 1.37, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)O
InChIKey: XLVQZOYCEFFESK-RGZCGWDISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 613.71, ALogP 1.17, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)O
InChIKey: DWEQQGAXHDFZLF-GCIMQLSOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 655.79, ALogP 2.34, HBA 8, HBD 8, PSA 220.18, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2cccc3ccccc23)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: MNFGRPPMYAFNSV-IBDPFQGXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1342.66
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: YKKQKXOFTRUMHD-BQSWGBOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 611.76, ALogP 1.07, HBA 9, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: RHVXEQJYHBDJBZ-HLFCFCHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 608.74, ALogP 0.45, HBA 9, HBD 9, PSA 246.2, QED 0.07
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: XRKRQRZFRIRGEE-GJLLLRFJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 608.69, ALogP -0.41, HBA 9, HBD 9, PSA 263.27, QED 0.07
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: ILERMKZJLBCCNH-UOLJLTGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity in rat brain membrane preparations by the displacement of [3H]- DAGO
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 754.84, ALogP -1.91, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: YEPVKQKINOHPFV-DQMQTHDISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 629.71, ALogP 0.15, HBA 9, HBD 9, PSA 240.41, QED 0.08
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2ccccc2)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XXARYYWOYVMQSN-FCQXEEHASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1292.6
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GOOXAJDRVIJMCU-MVSSKFOASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity of human Somatostatin receptor type 1 (hsst1) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1131.4
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: WNCIWSMKRPFIJY-BTAJCFKJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 605.69, ALogP -0.25, HBA 8, HBD 8, PSA 249.77, QED 0.06
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: QMIBKVBXPRNFIA-GIYJSHOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 643.74, ALogP 1.27, HBA 9, HBD 9, PSA 240.41, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: ILTFJUYVSCEHJL-DNXSXMSISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 666.78, ALogP 2.04, HBA 8, HBD 9, PSA 235.97, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LCEMPROBZTUMGT-OGQUQBCCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 728.85, ALogP 2.88, HBA 8, HBD 9, PSA 235.97, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XWCSIGQZHJLAFA-ZFBDNBDMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 643.74, ALogP 0.53, HBA 9, HBD 9, PSA 240.41, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: LNZLZVRFWYCKOF-GJLLLRFJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 609.68, ALogP 0.19, HBA 9, HBD 9, PSA 257.48, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: UJBHGRWITVPYAE-QPGFMSSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 698.82, ALogP 0.21, HBA 9, HBD 10, PSA 284.58, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: XLVQZOYCEFFESK-XFGIAHHESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 613.71, ALogP 1.17, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ASBWULHRWKPLNJ-RFCCKVQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 670.81, ALogP 1.28, HBA 9, HBD 9, PSA 246.2, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DMOXUYVVXRBDAT-RFCCKVQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 655.79, ALogP 2.2, HBA 8, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: RYVLFDOEPKQVKI-OXXJQDOLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 655.79, ALogP 2.2, HBA 8, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: WXNQSQQYRNQOOR-GJBCSVNNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 746.93, ALogP 1.76, HBA 8, HBD 7, PSA 208.82, QED 0.09