Compound Detail
CHEMBL1683175
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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL1683175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJJBMAYZELYFEN-SFHVURJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
1.70
ALogP
10
HBA
0
HBD
157.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate | 21324681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324681 | 10.1016/j.bmcl.2011.01.110 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine