Compound Detail
CHEMBL314199
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CC(NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL314199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKNHTZOPKGQBHE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
4.38
ALogP
5
HBA
4
HBD
147.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 5.53 | 5.53 | 2960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 240.0 | nM | 6.62 | Inhibition of matrix metalloprotease-8 | 10411481 |
| Matrix metalloproteinase-14 | Ki | = | 2960.0 | nM | 5.53 | Binding affinity against matrix metalloprotease-14 MTI-MMP. | 10411481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411481 | 10.1021/jm9900164 | Stromelysin-3 | 1 |
| 10411481 | 10.1021/jm9900164 | 72 kDa type IV collagenase | 1 |
| 10411481 | 10.1021/jm9900164 | Matrix metalloproteinase-9 | 1 |
| 10411481 | 10.1021/jm9900164 | Matrix metalloproteinase-14 | 1 |
| 10411481 | 10.1021/jm9900164 | Interstitial collagenase | 1 |
| 10411481 | 10.1021/jm9900164 | Matrilysin | 1 |
| 10411481 | 10.1021/jm9900164 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine