Compound Detail
CHEMBL301977
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COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL301977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATNNMKHWMHMLHP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
2.65
ALogP
9
HBA
3
HBD
177.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Collagenase CHEMBL2095216 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 5.0 | nM | 8.3 | Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2) | 10794702 |
| Collagenase | Ki | = | 6.0 | nM | 8.22 | Inhibitory activity against the Clostridium histolyticum collagenase (ChC) | 10794702 |
| Neutrophil collagenase | Ki | = | 7.0 | nM | 8.15 | Inhibitory activity against the Matrix Metalloprotease-8 | 10794702 |
| Matrix metalloproteinase-9 | Ki | = | 7.0 | nM | 8.15 | Inhibitory activity against the Matrix metalloprotease-9 | 10794702 |
| Interstitial collagenase | Ki | = | 25.0 | nM | 7.6 | Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1) | 10794702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10794702 | 10.1021/jm990594k | Interstitial collagenase | 1 |
| 10794702 | 10.1021/jm990594k | 72 kDa type IV collagenase | 1 |
| 10794702 | 10.1021/jm990594k | Neutrophil collagenase | 1 |
| 10794702 | 10.1021/jm990594k | Matrix metalloproteinase-9 | 1 |
| 10794702 | 10.1021/jm990594k | Collagenase | 1 |
Data from ChEMBL 36 via Core Engine