Compound Detail
CHEMBL3142599
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C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1n[nH]c(=S)s1
Basic Information
| ChEMBL ID | CHEMBL3142599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHEPWMPGSKBGIP-KXBFYZLASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
3.39
ALogP
7
HBA
4
HBD
133.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase ColA CHEMBL2802 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.36 | 4.36 | 44000.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase ColA | Ki | = | 35000.0 | nM | 4.46 | Inhibition of Clostridium histolyticum collagenase. | 12217351 |
| 72 kDa type IV collagenase | Ki | = | 36000.0 | nM | 4.44 | Inhibition of human matrix metalloprotease-2 | 12217351 |
| Neutrophil collagenase | Ki | = | 40000.0 | nM | 4.4 | Inhibition of human matrix metalloprotease-8 | 12217351 |
| Matrix metalloproteinase-9 | Ki | = | 44000.0 | nM | 4.36 | Inhibition of human matrix metalloprotease-9 | 12217351 |
| Interstitial collagenase | Ki | = | 80000.0 | nM | 4.1 | 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