Compound Detail
CHEMBL55984
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O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1)NO
Basic Information
| ChEMBL ID | CHEMBL55984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCCIACQOXSWRJQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
1.94
ALogP
9
HBA
4
HBD
205.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Collagenase CHEMBL2095216 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 1.4 | nM | 8.85 | Inhibitory activity against the Matrix Metalloprotease-8 | 10794702 |
| 72 kDa type IV collagenase | Ki | = | 1.8 | nM | 8.74 | Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2) | 10794702 |
| Matrix metalloproteinase-9 | Ki | = | 2.5 | nM | 8.6 | Inhibitory activity against the Matrix metalloprotease-9 | 10794702 |
| Collagenase | Ki | = | 17.0 | nM | 7.77 | Inhibitory activity against the Clostridium histolyticum collagenase (ChC) | 10794702 |
| Interstitial collagenase | Ki | = | 49.0 | nM | 7.31 | 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