Compound Detail
CHEMBL5420349
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COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(C(C)(C)O)cn2)nc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL5420349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXQVZOBVKQEION-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.88
ALogP
9
HBA
3
HBD
143.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 10.57 | 10.57 | 0.0 | 1 |
| JAK2/TYK2 CHEMBL3301392 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19.3 | ng.hr.mL-1 | Mus musculus |
| Cmax | 18.51 | nM | Mus musculus |
| T1/2 | 2.07 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.027 | nM | 10.57 | Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay | 36951608 |
| JAK2/TYK2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed... | 36951608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36951608 | 10.1021/acs.jmedchem.2c01800 | ADMET | 3 |
| 36951608 | 10.1021/acs.jmedchem.2c01800 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 36951608 | 10.1021/acs.jmedchem.2c01800 | JAK2/TYK2 | 1 |
Data from ChEMBL 36 via Core Engine