lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper technology
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation and measured after 15 mins by flow cytometry analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Mus musculus
UniProt: P52332
Assay: Inhibition of JAK1 in mouse Ba/F3-TEL-JAK1 cells assessed as inhibition of JAK1-driven cell growth incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 in mouse Ba/F3-TEL-JAK2 cells assessed as inhibition of JAK1-driven cell growth incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse Ba/F3-TEL-JAK3 cells assessed as inhibition of JAK1-driven cell growth incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Transient receptor potential cation channel subfamily M member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BX84
Assay: Binding affinity to TRPM6 (unknown origin) assessed as dissociation constant
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as inhibition of IL2-stimulated STATs phosphorylation preincubated for 30 mins prior to IL2 challenge measured after 15 mins by intracellular phosflow staining
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL2-stimulated STATs phosphorylation preincubated for 30 mins prior to IL2 challenge measured after 15 mins by intracellular phosflow staining
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition measured after 15 mins by FACS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK2 in human whole blood assessed as inhibition of IL-6-induced STAT-1 phosphorylation preincubated for 45 mins followed by IL-6 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 in human whole blood assessed as inhibition of IL-23-induced STAT-3 phosphorylation preincubated for 45 mins followed by IL-23 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 in human whole blood assessed as inhibition of IL-12-induced STAT-4 phosphorylation preincubated for 45 mins followed by IL-12 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Mus musculus
UniProt: P52332
Assay: Inhibition of JAK1/Tyk2-mediated STAT4 phosphorylation in IFNalpha-stimulated mouse whole blood
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IL12 -induced STAT4 phosphorylation pre-incubated for 30 mins before IL12 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced STAT4 phosphorylation pre-incubated for 30 mins before IFNalpha stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IL-10 induced STAT3 phosphorylation preincubated for 45 mins followed by IL-10 addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IL-12 induced STAT4 phosphorylation preincubated for 45 mins followed by IL-12 addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IL-23 induced STAT3 phosphorylation preincubated for 45 mins followed by IL-23 addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IL-27 induced STAT3 phosphorylation preincubated for 45 mins followed by IL-27 addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation and measured after 15 mins by flow cytometry analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK2 in human whole blood assessed as inhibition of IL-6-induced STAT-1 phosphorylation preincubated for 45 mins followed by IL-6 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(CCCC2CCNCC2)nc(-n2cnc3ccccc32)n1
InChIKey: FLXPSNHOJNORED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.57, ALogP 4.9, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: AGWKHVSTJXNYET-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 528.52, ALogP 4.11, HBA 9, HBD 2, PSA 141.88, QED 0.23
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: DJUDJCFUDCLJSQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 545.52, ALogP 4.85, HBA 8, HBD 2, PSA 128.99, QED 0.21
Compound (SMILES): Cc1ccc(O)cc1Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: OAMCZSMFDRTMOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): COc1ccc(C)c(Nc2nccc(-n3cnc4ccccc43)n2)c1
InChIKey: GMBHICSRCNCVCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): Cc1ccc(O)cc1Nc1nccc(-c2noc3ccccc23)n1
InChIKey: WNFRORLOTCVVRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 318.34, ALogP 4.04, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: NWCAKMHOURFTPM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 503.51, ALogP 3.64, HBA 7, HBD 3, PSA 132.06, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cc(-c5ccccc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: SDPYWOXUCQVWHK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 527.53, ALogP 4.71, HBA 8, HBD 2, PSA 128.99, QED 0.22
Compound (SMILES): N[C@@H](CNC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: QDBJJGZTEVNDAF-QWRGUYRKSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase1
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.33, ALogP -0.22, HBA 8, HBD 7, PSA 211.39, QED 0.16
Compound (SMILES): N#Cc1ccc2c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)n[nH]c2c1
InChIKey: WBKUBPBCFYCSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.49, ALogP 3.75, HBA 4, HBD 3, PSA 97.52, QED 0.5
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nccc(-n2cnc3ccccc32)n1
InChIKey: VWZHXXJFYDMDQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 5564 nM (pChEMBL 5.25)
Descriptors: MW 344.38, ALogP 2.97, HBA 6, HBD 2, PSA 98.72, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nccc(-n3cnc4ccccc43)n2)c1
InChIKey: MFWMSHGTKRIJJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccc4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: FFZJOTGZMQUHMZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.54, ALogP 3.32, HBA 7, HBD 3, PSA 132.06, QED 0.26
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4ncc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: FRDQLMYGRCNAES-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 527.53, ALogP 4.71, HBA 8, HBD 2, PSA 128.99, QED 0.22
Compound (SMILES): NCC1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIKey: KBIHHEGEALBUMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.5, ALogP 3.85, HBA 3, HBD 3, PSA 77.91, QED 0.5
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1cc2ccccc2[nH]1
InChIKey: OSFGHYZLBDAJTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 260.3, ALogP 3.68, HBA 1, HBD 2, PSA 48.65, QED 0.54
Compound (SMILES): Oc1cccc(Nc2nccc(-n3cnc4ccccc43)n2)c1
InChIKey: QOPQUQWMWKSKGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.33, ALogP 3.26, HBA 6, HBD 2, PSA 75.86, QED 0.61
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(-n2cnc3ccccc32)n1
InChIKey: RMVSRYRNISQHES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cc1ccc(N)cc1Nc1nccc(-c2noc3ccccc23)n1
InChIKey: KOQONCVQPFNJQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 317.35, ALogP 3.92, HBA 6, HBD 2, PSA 89.86, QED 0.56
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: PPZSDUZHUBNDCN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.52, ALogP 4.11, HBA 9, HBD 2, PSA 141.88, QED 0.23
Compound (SMILES): N#Cc1cccc2[nH]c(=O)c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)cc12
InChIKey: BKQWQBLPYIQUFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.51, ALogP 3.72, HBA 4, HBD 3, PSA 101.7, QED 0.48
Compound (SMILES): N#Cc1ccc2cc(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)c(=O)[nH]c2c1
InChIKey: QSHQJVLSSKRVKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.51, ALogP 3.72, HBA 4, HBD 3, PSA 101.7, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: OOOXTGVDXLYZMW-FMIVXFBMSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.45, ALogP 5.14, HBA 3, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(OC)cc(OC)cc3OC)C[C@@]21C
InChIKey: CLEUETSPLQQIQD-VQVMIVEFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 481.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.61, ALogP 5.37, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1
InChIKey: WJWALEMEQDWNGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.91, ALogP 4.03, HBA 3, HBD 2, PSA 68.02, QED 0.54
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3c2)CC1
InChIKey: FMCNKJWGCWYRLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.46, ALogP 3.38, HBA 3, HBD 2, PSA 68.02, QED 0.58
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: BRQJYFLUVAGTOK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 552.54, ALogP 4.58, HBA 9, HBD 2, PSA 152.78, QED 0.21
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCO)ccc2[nH]1
InChIKey: PJLXIULWTYKMBC-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.36, ALogP 2.51, HBA 7, HBD 3, PSA 118.64, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: HFUSUPAIAACTTQ-WEVVVXLNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 541.88, ALogP 5.94, HBA 3, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(OC)cc3OC)C[C@@]21C
InChIKey: RXOGVAGGTAGMEV-ZYISVJEGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.58, ALogP 5.5, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: XXFVLRQBOFTRPY-YRNVUSSQSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 586.39, ALogP 7.23, HBA 3, HBD 2, PSA 64.68, QED 0.23
Compound (SMILES): N#Cc1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: QJRKDESSUVYBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.42, ALogP 3.42, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): COC(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: WSNMWYMIZKBEKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.44, ALogP 3.33, HBA 5, HBD 2, PSA 83.24, QED 0.52
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: YDTQINPZBUBYRX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 2, PSA 152.78, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: KUUXOYYCQDMEFN-WEVVVXLNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 558.34, ALogP 6.45, HBA 3, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(OC)cc3F)C[C@@]21C
InChIKey: LGNCUBQBADONFN-RGBSCXFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452.54, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3C)C[C@@]21C
InChIKey: BEWGUGRJMZWUMI-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.59, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: SVPVCRMOALGQKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.43, ALogP 2.64, HBA 4, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CNC(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: RXOGENJPRMPUAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.46, ALogP 2.9, HBA 4, HBD 3, PSA 86.04, QED 0.5
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: WWTUVSFMSLUEKT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 552.54, ALogP 4.58, HBA 9, HBD 2, PSA 152.78, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: KONFIVQSOWLBHD-WEVVVXLNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 591.89, ALogP 6.82, HBA 3, HBD 2, PSA 64.68, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: URKBYKGEBFYONH-CSKARUKUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 523.89, ALogP 5.8, HBA 3, HBD 2, PSA 64.68, QED 0.32
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(C)c(OC)c(C)c3)C[C@@]21C
InChIKey: KDIWUNMFIJRNSJ-GJDJGZIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.62, ALogP 5.97, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(OC)c(OC)c(OC)c3)C[C@@]21C
InChIKey: BGFDDYFXQASQNH-QDFBQLGHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.61, ALogP 5.37, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: MXXHMCILDONGHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.49, ALogP 3.25, HBA 4, HBD 2, PSA 77.25, QED 0.55
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc2cc1CN1CCOCC1
InChIKey: SYNHRWSDSNIWGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.47, ALogP 3.93, HBA 4, HBD 3, PSA 85.62, QED 0.43
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccn5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: FMEAQXZJDJBJJP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 528.52, ALogP 4.11, HBA 9, HBD 2, PSA 141.88, QED 0.23
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]21C
InChIKey: OAYLSAHITBROEB-WKWWZUSTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.56, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: NIHQBYGSORFQNB-VZUCSPMQSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 523.89, ALogP 5.8, HBA 3, HBD 2, PSA 64.68, QED 0.32
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)c(OC)cc3F)C[C@@]21C
InChIKey: JKAJJIWLUYWOGD-JJISONHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.54, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N(C)C)CC1
InChIKey: HQSYLZYPOZVUQI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 464.42, ALogP 2.63, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3c(-c4cc5cc(CN6CCOCC6)ccc5[nH]4)n[nH]c3c2)cn1
InChIKey: WQNGLHBPLCVZOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.5, ALogP 3.94, HBA 5, HBD 2, PSA 74.76, QED 0.47
Compound (SMILES): c1cc(-c2ccc3c(-c4cc5cc(CN6CCOCC6)ccc5[nH]4)n[nH]c3c2)[nH]n1
InChIKey: YGHPDKYRIZDBRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.47, ALogP 3.93, HBA 4, HBD 3, PSA 85.62, QED 0.43
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccnc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: YGXCAQDYOSTOFA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 528.52, ALogP 4.11, HBA 9, HBD 2, PSA 141.88, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: PAZYGHQTTIVNAC-WEVVVXLNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 533.46, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C
InChIKey: HOENTPHQBWBCJB-WKWWZUSTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.63, ALogP 6.06, HBA 3, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC)CC1
InChIKey: NCIJCJUMFNNPII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 464.42, ALogP 2.68, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCC(N(C)C)C2)CC1
InChIKey: FHLOKXXBGIMGEG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.52, ALogP 2.71, HBA 5, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4cc(-c5cnsc5)ccc34)cc2cc1CN1CCCCC1
InChIKey: AXKZEVVSSSVTOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.55, ALogP 5.82, HBA 4, HBD 2, PSA 60.6, QED 0.39
Compound (SMILES): c1csc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIKey: RZHGVPDZIAXVBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.55, ALogP 5.82, HBA 4, HBD 2, PSA 60.6, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccncc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: ZCXHOQKYVQEPQH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528.52, ALogP 4.11, HBA 9, HBD 2, PSA 141.88, QED 0.23
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2ncccc2c1
InChIKey: KGYCBUAMHQDXDP-DNTJNYDQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 295.3, ALogP 2.38, HBA 7, HBD 1, PSA 95.51, QED 0.59
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: LEUWECPXLBIBOF-NZWIZOFBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)c(C)c3)C[C@@]21C
InChIKey: RGIOXPYENCJVNF-WQGUDYGMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 851.18, ALogP 9.51, HBA 7, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(C)c(OCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)c(C)c3)C[C@@]21C
InChIKey: UNRNWESLBPFXDF-BJTBHSHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 865.2, ALogP 9.82, HBA 7, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OCCO[C@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]56)cc4)cc3)C[C@@]21C
InChIKey: PKNHZTQJOQQKDG-HOMQBUEISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 913.25, ALogP 10.87, HBA 7, HBD 4, PSA 133.52, QED 0.13
Compound (SMILES): COc1cccc(NC(=O)N2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: LSCLPSXVVJBKPL-PKNBQFBNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 519.47, ALogP 5.15, HBA 4, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): C=CCOc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1Cl
InChIKey: OCBZHBVFZWLWCD-IJZXRLSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.04, ALogP 6.56, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)C2CC2)CC1
InChIKey: MDBHGWAHCGEEGE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.41, ALogP 3.52, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)nc2c1C
InChIKey: FKLHKZSFHAZKBD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.97, ALogP 4.52, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): c1cn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1
InChIKey: AIDWTYRIDDCANO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.49, ALogP 4.28, HBA 5, HBD 2, PSA 78.42, QED 0.47
Compound (SMILES): Cc1cnnn1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: GVOOLHNJOQWXKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.51, ALogP 4.59, HBA 5, HBD 2, PSA 78.42, QED 0.45
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2cccnc2c1
InChIKey: KCSWXTGPXSZRPS-DNTJNYDQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.3, ALogP 2.38, HBA 7, HBD 1, PSA 95.51, QED 0.59
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]ccc2c1
InChIKey: RBOIGEMDWWVEJC-FBCYGCLPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 283.29, ALogP 2.31, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2c(ccn2C)c1
InChIKey: HVNMIYOKZLTHNY-UFWORHAWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.32, ALogP 2.32, HBA 7, HBD 1, PSA 87.55, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: AUHQTQNYDVYBLT-XYOKQWHBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 503.47, ALogP 5.45, HBA 3, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: UTKYLEFNOKDKOE-UXBLZVDNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 555.91, ALogP 6.33, HBA 3, HBD 2, PSA 64.68, QED 0.28
Compound (SMILES): Cc1cc(C)c2nc(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)[nH]c2c1
InChIKey: SIDSFFAOACXBRD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.97, ALogP 4.52, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc4cc(C(C)(C)C)ccc4[nH]3)c(Cl)c2)CC1
InChIKey: ZPKHJXYJHFUOGM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.02, ALogP 5.2, HBA 4, HBD 1, PSA 44.39, QED 0.54
Compound (SMILES): c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)c1
InChIKey: DEUPBQNMDIBCLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.5, ALogP 4.88, HBA 4, HBD 2, PSA 65.53, QED 0.45
Compound (SMILES): c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIKey: NMDXBIIYGMMZCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.49, ALogP 4.28, HBA 5, HBD 2, PSA 78.42, QED 0.47
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1
InChIKey: MIUKVPKHKILETL-FBCYGCLPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 297.32, ALogP 2.62, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]cc(C)c2c1
InChIKey: HTRQKDMLYNLOMO-IFRROFPPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 297.32, ALogP 2.62, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]ccc2c1F
InChIKey: JUEZWCFYAXUXHM-CGOBSMCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 301.28, ALogP 2.45, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): C=CCOc1c(C)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1Cl
InChIKey: HHEJILKHHRJADH-XCBJYZPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.07, ALogP 6.87, HBA 3, HBD 1, PSA 46.53, QED 0.37