Compound Detail
CHEMBL2153737
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NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2153737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHVGXRIIQBVWQU-JHOVWCEZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
680.7
MW (Da)
5.70
ALogP
5
HBA
5
HBD
163.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Stromelysin-3 CHEMBL2867 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 2.5 | nM | 8.6 | Inhibition of MMP-8 | 21780776 |
| Stromelysin-3 | Ki | = | 5.0 | nM | 8.3 | Inhibition of MMP-11 | 21780776 |
| Matrix metalloproteinase-9 | Ki | = | 10.0 | nM | 8.0 | Inhibition of MMP-9 | 21780776 |
| 72 kDa type IV collagenase | Ki | = | 20.0 | nM | 7.7 | Inhibition of MMP-2 | 21780776 |
| Matrix metalloproteinase-14 | Ki | = | 105.0 | nM | 6.98 | Inhibition of MMP-14 | 21780776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21780776 | 10.1021/jm200587f | 72 kDa type IV collagenase | 1 |
| 21780776 | 10.1021/jm200587f | Neutrophil collagenase | 1 |
| 21780776 | 10.1021/jm200587f | Matrix metalloproteinase-9 | 1 |
| 21780776 | 10.1021/jm200587f | Stromelysin-3 | 1 |
| 21780776 | 10.1021/jm200587f | Matrix metalloproteinase-14 | 1 |
| 21780776 | 10.1021/jm200587f | Interstitial collagenase | 1 |
| 21780776 | 10.1021/jm200587f | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine