lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as inhibition of GM-CSF-induced pSTAT5
Measurement: IC50 = 4982 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MCP1 secretion
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human CD34+ cells assessed as inhibition of EPO-mediated cell proliferation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 assessed as reduction in Ulight-CAGAGAIETDKEYYTVKD phosphorylation pre-incubated before substrate addition and measured after 60 mins by LANCE detection method
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]-ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant epitope tagged JAK3 (718 to 1124 residues) (unknown origin) using Chk2 as substrate by HTRF assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope tagged JAK2 (828 to 1132 residues) (unknown origin) using Chk2 as substrate by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 18.06 nM (pChEMBL 7.739999771118164)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 40 min in presence of ATP by microplate reader analysis
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) assessed as dissociation constant
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to recombinant human JAK1 kinase domain by fluorescence polarization assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to recombinant human JAK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to recombinant human JAK3 kinase domain by fluorescence polarization assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to recombinant human TYK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated erythropoietin-induced STAT5 phosphorylation in human TF-1 cells pretreated for 60 mins followed by erythropoietin addition and measured after 15 mins by pacific orange/pacific blue NHS esters based Beckmann coulter flow cytometer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged JAK2 (unknown origin) expressed in insect cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human A-431 cells assessed as reduction in IL-6-induced STAT3 phosphorylation preincubated for 1 hr followed by IL-6-stimulation and measured after 30 mins by NanoBiT cell-based immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-15-induced STAT-5 phosphorylation preincubated for 45 mins followed by IL-15 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: VGSQNAQYXKTCLP-IGQOVBAYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Mus musculus
UniProt: P23780
Assay: Inhibition of lactase in mouse intestinal input by glucose release assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: FTSCEGKYKXESFF-BYNSBNAKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YMYODBBUEFCWGO-LXTVHRRPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LLUQYJRYJAPGMA-QKPAOTATSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RCXJPSZNTHETPE-YYIAUSFCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QKGFRVNZERLSSG-XMTFNYHQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZDHLSZPFRBINKG-FCGDIQPGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SXPLUAKSZJTQBC-IYWMVGAKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: YMYODBBUEFCWGO-BYNSBNAKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: LLUQYJRYJAPGMA-CAOSSQGBSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: RCXJPSZNTHETPE-MWDXBVQZSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: QKGFRVNZERLSSG-WNRNVDISSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: ZDHLSZPFRBINKG-INDMIFKZSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: SXPLUAKSZJTQBC-VNTMZGSJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: RZDOVUKLYABCAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.44, ALogP 3.14, HBA 6, HBD 1, PSA 73.46, QED 0.64
Compound (SMILES): CC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: MCCBYLCFYIOQSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.43, ALogP 3.27, HBA 6, HBD 1, PSA 73.46, QED 0.62
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: IPRNYYLOHLEESV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.43, ALogP 3.27, HBA 6, HBD 1, PSA 73.46, QED 0.62
Compound (SMILES): CC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: YEFYEFPAELHZFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.42, ALogP 3.41, HBA 6, HBD 1, PSA 73.46, QED 0.6
Compound (SMILES): CCc1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: BHHGVNCCEIINKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.42, ALogP 2.57, HBA 6, HBD 1, PSA 73.46, QED 0.65
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)n(N)c1=O
InChIKey: LKSHSSGONRYXRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.46, ALogP 2.61, HBA 6, HBD 1, PSA 79.25, QED 0.64
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(O)c1=O
InChIKey: SJUZNBIKMRHZMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 318.37, ALogP 1.96, HBA 6, HBD 1, PSA 73.46, QED 0.83
Compound (SMILES): CCOCn1c(Cc2ccc(F)cc2)c(C(C)C)c(=O)n(O)c1=O
InChIKey: RQKFSLIATQHRSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.36, ALogP 2.09, HBA 6, HBD 1, PSA 73.46, QED 0.82
Compound (SMILES): CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: HKKLAYUXWSNEDC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.44, ALogP 3.13, HBA 7, HBD 3, PSA 104.96, QED 0.47
Compound (SMILES): CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: JHCGVVUQBKIVMM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.47, ALogP 3.15, HBA 7, HBD 2, PSA 96.17, QED 0.52
Compound (SMILES): CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: BRGWSTUMLRJXAJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.41, ALogP 3.26, HBA 7, HBD 3, PSA 104.96, QED 0.51
Compound (SMILES): CCCCCNc1nc(N(C)Cc2ccco2)c2ncn(CC(=O)O)c2n1
InChIKey: BZGYKXPDINZMSN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 372.43, ALogP 2.74, HBA 8, HBD 2, PSA 109.31, QED 0.52
Compound (SMILES): CCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1
InChIKey: FWIWGFXQFAOMSC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.44, ALogP 2.87, HBA 7, HBD 3, PSA 104.96, QED 0.6
Compound (SMILES): CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1
InChIKey: XNVAKTRDLDBLKW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.46, ALogP 3.26, HBA 7, HBD 3, PSA 104.96, QED 0.59
Compound (SMILES): CCCCCNc1nc(N(C)CC)c2ncn(CC(=O)O)c2n1
InChIKey: HCVZDCXXDOXURI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.4, ALogP 1.97, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1
InChIKey: HITTVEUIISTFNR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.4, ALogP 2.33, HBA 7, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): C=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O
InChIKey: BWPMOIZYNAGRGQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 2.11, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): CCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1
InChIKey: CKVZSXQCVRUYBG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.42, ALogP 2.58, HBA 7, HBD 3, PSA 104.96, QED 0.57
Compound (SMILES): CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1
InChIKey: FHOMXVWDYJATKZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.45, ALogP 2.75, HBA 7, HBD 2, PSA 96.17, QED 0.6
Compound (SMILES): CCCCCNc1nc(N(C)CCC(C)C)c2ncn(CC(=O)O)c2n1
InChIKey: QEMSVPJFSMMHSS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.48, ALogP 3, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: QUJSGIKJRRYNMO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.41, ALogP 1.35, HBA 8, HBD 2, PSA 105.4, QED 0.69
Compound (SMILES): CCCCCNc1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIKey: ZHBCHDYGYPMLMO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.4, ALogP 3.21, HBA 9, HBD 2, PSA 145.3, QED 0.3
Compound (SMILES): CCCCCNc1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
InChIKey: ZSBCBYSRHKWZDZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.4, ALogP 3.21, HBA 9, HBD 2, PSA 145.3, QED 0.3
Compound (SMILES): O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: LOBNVRXRNCKXMN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 470.58, ALogP 5.18, HBA 7, HBD 3, PSA 104.96, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: UIBJQACCYHRCLF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.6, ALogP 5.21, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: PHWLWAYICOGHJY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.54, ALogP 5.45, HBA 7, HBD 3, PSA 104.96, QED 0.31
Compound (SMILES): O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: AYYSCPOKTGEQMR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 460.54, ALogP 4.78, HBA 8, HBD 3, PSA 118.1, QED 0.33
Compound (SMILES): CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: ONSFKZUMGLNJOY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.57, ALogP 4.8, HBA 8, HBD 2, PSA 109.31, QED 0.36
Compound (SMILES): O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: QVVCDJZVDWVKIV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.57, ALogP 4.93, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): O=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: LQJAEXMMAYNAEA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 462.6, ALogP 5.32, HBA 7, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): CCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: ROKYJXWOEIUZJK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.53, ALogP 4.39, HBA 7, HBD 3, PSA 104.96, QED 0.47
Compound (SMILES): C=CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: VSOCCHDVYMJHFW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.52, ALogP 4.17, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: BVLKXGHXDPHLOX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.56, ALogP 4.64, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: AHDIPWZACXRIMB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.59, ALogP 5.03, HBA 7, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CCCCCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: CTXRAYVQZYKJGD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.61, ALogP 5.56, HBA 7, HBD 3, PSA 104.96, QED 0.3
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: YMCARKMAVVWSAM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.54, ALogP 3.41, HBA 8, HBD 2, PSA 105.4, QED 0.56
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: QGRVKPWIIXOXKU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 502.53, ALogP 5.27, HBA 9, HBD 2, PSA 145.3, QED 0.23
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: VPBXSGJXHXOQAQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.53, ALogP 5.27, HBA 9, HBD 2, PSA 145.3, QED 0.23
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: OPWNDQJPANBNFR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.43, ALogP 6.13, HBA 7, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: ZVACWKIJINCDIT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.52, ALogP 5.5, HBA 7, HBD 2, PSA 102.16, QED 0.35
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: LGNQSTMYRNTUKW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 547.48, ALogP 6.06, HBA 7, HBD 2, PSA 102.16, QED 0.16
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: YVMAGEAAZACORV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 5.36, HBA 7, HBD 2, PSA 102.16, QED 0.37
Compound (SMILES): O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIKey: XLDAINVBUZANKA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.56, ALogP 4.82, HBA 7, HBD 3, PSA 122.03, QED 0.33
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIKey: SXACAXLFQKHMCA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.53, ALogP 3.05, HBA 8, HBD 2, PSA 122.47, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: PGEYLKYCCKFDHZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Binding affinity to mouse Stat3 by surface plasmon resonance assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 0.88, HBA 8, HBD 2, PSA 122.47, QED 0.74