Compound Detail
CHEMBL2057913
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C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnn23)C1
Basic Information
| ChEMBL ID | CHEMBL2057913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZLOACNARDIGFV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.9
MW (Da)
6.63
ALogP
7
HBA
1
HBD
95.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Splenocyte CHEMBL612422 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human BTK by enzymatic assay | 22394077 |
| Splenocyte | IC50 | = | 130.0 | nM | 6.89 | Inhibition of mouse B-cell splenocyte activation by cell proliferation assay | 22394077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22394077 | 10.1021/jm300035p | Unchecked | 3 |
| 22394077 | 10.1021/jm300035p | Tyrosine-protein kinase BTK | 1 |
| 22394077 | 10.1021/jm300035p | Splenocyte | 1 |
Data from ChEMBL 36 via Core Engine