Compound Detail
CHEMBL3142589
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C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1n[nH]c(=S)s1
Basic Information
| ChEMBL ID | CHEMBL3142589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBXQNROQWCXYOR-JSGCOSHPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
2.14
ALogP
9
HBA
4
HBD
176.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Collagenase ColA CHEMBL2802 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 14000.0 | nM | 4.85 | Inhibition of human matrix metalloprotease-9 | 12217351 |
| 72 kDa type IV collagenase | Ki | = | 15000.0 | nM | 4.82 | Inhibition of human matrix metalloprotease-2 | 12217351 |
| Collagenase ColA | Ki | = | 15000.0 | nM | 4.82 | Inhibition of Clostridium histolyticum collagenase | 12217351 |
| Neutrophil collagenase | Ki | = | 17000.0 | nM | 4.77 | Inhibition of human matrix metalloprotease-8 | 12217351 |
| Interstitial collagenase | Ki | = | 29000.0 | nM | 4.54 | Inhibition of human matrix metalloprotease-1 | 12217351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12217351 | 10.1016/s0960-894x(02)00564-4 | Interstitial collagenase | 1 |
| 12217351 | 10.1016/s0960-894x(02)00564-4 | 72 kDa type IV collagenase | 1 |
| 12217351 | 10.1016/s0960-894x(02)00564-4 | Neutrophil collagenase | 1 |
| 12217351 | 10.1016/s0960-894x(02)00564-4 | Matrix metalloproteinase-9 | 1 |
| 12217351 | 10.1016/s0960-894x(02)00564-4 | Collagenase ColA | 1 |
Data from ChEMBL 36 via Core Engine