Compound Detail
CHEMBL72845
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CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL72845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKBUTYPNWIPXNY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
1.59
ALogP
8
HBA
2
HBD
173.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase ColA CHEMBL2802 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase ColA | Ki | = | 10.0 | nM | 8.0 | Inhibitory activity against clostridium histolyticum collagenase | 11405662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405662 | 10.1021/jm010087e | Collagenase ColA | 1 |
Data from ChEMBL 36 via Core Engine