Compound Detail
CHEMBL5185016
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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL5185016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPCVIFVPSGHXET-LUGTWXOSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
2.43
ALogP
10
HBA
3
HBD
121.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.62 | 6.62 | 241.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.36 | 6.36 | 437.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.98 | 5.98 | 1042.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infecti... | 35860875 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 241.0 | nM | 6.62 | Inhibition of human TYK2 by FRET assay | 35860875 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 437.0 | nM | 6.36 | Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infecti... | 35860875 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1042.0 | nM | 5.98 | Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed... | 35860875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35860875 | 10.1021/acs.jmedchem.2c00922 | Tyrosine-protein kinase JAK1 | 1 |
| 35860875 | 10.1021/acs.jmedchem.2c00922 | Tyrosine-protein kinase JAK2 | 1 |
| 35860875 | 10.1021/acs.jmedchem.2c00922 | Tyrosine-protein kinase JAK3 | 1 |
| 35860875 | 10.1021/acs.jmedchem.2c00922 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine