Compound Detail
CHEMBL30134
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COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL30134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VILDLUTXDBUVFM-ROUUACIJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
1.97
ALogP
6
HBA
2
HBD
101.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 47.0 | nM | 7.33 | Inhibitory activity against Matrix metalloprotease-1 | 10212120 |
| Matrix metalloproteinase-9 | IC50 | = | 1200.0 | nM | 5.92 | Inhibitory activity against Matrix metalloprotease-9 | 10212120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212120 | 10.1021/jm980475p | Interstitial collagenase | 1 |
| 10212120 | 10.1021/jm980475p | Matrix metalloproteinase-9 | 1 |
| 10212120 | 10.1021/jm980475p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine