Compound Detail
CHEMBL381094
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COC(=O)c1cc(C(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)cc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL381094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWZRFNSBEJCUGQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
397.3
MW (Da)
1.09
ALogP
8
HBA
2
HBD
161.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of caspase3 | 16509578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509578 | 10.1021/jm050896o | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine