Compound Detail
CHEMBL2057921
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Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
Basic Information
| ChEMBL ID | CHEMBL2057921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHEYXJCAFLTKDM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
4.63
ALogP
9
HBA
2
HBD
117.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 142.0 | nM | 6.85 | Inhibition of mouse B-cell splenocyte activation by cell proliferation assay | 22394077 |
| Tyrosine-protein kinase BTK | IC50 | = | 144.0 | nM | 6.84 | Inhibition of human BTK by enzymatic assay | 22394077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22394077 | 10.1021/jm300035p | Tyrosine-protein kinase BTK | 1 |
| 22394077 | 10.1021/jm300035p | Splenocyte | 1 |
Data from ChEMBL 36 via Core Engine