Compound Detail
CHEMBL147318
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COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL147318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJRVMIQQALPZAF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
3.04
ALogP
9
HBA
3
HBD
177.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase ColA CHEMBL2802 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase ColA | Ki | = | 8000.0 | nM | 5.1 | Inhibition of Clostridium histolyticum collagenase using a linear regression pro... | 10743957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10743957 | 10.1016/s0960-894x(00)00026-3 | Collagenase ColA | 1 |
Data from ChEMBL 36 via Core Engine