Compound Detail
CHEMBL115774
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NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL115774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQEMFOGNUTYMTJ-UHFFFAOYSA-N |
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
6.09
ALogP
5
HBA
5
HBD
163.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.6
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Stromelysin-3 CHEMBL2867 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Stromelysin-3 CHEMBL3412 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.0 | 8.0 | 10.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.7 | 7.7 | 20.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.98 | 6.98 | 105.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 2.5 | nM | 8.6 | Binding affinity to MMP8 | 16392792 |
| Neutrophil collagenase | Ki | = | 2.5 | nM | 8.6 | Inhibition of matrix metalloprotease-8 | 14711305 |
| Stromelysin-3 | Ki | = | 5.0 | nM | 8.3 | Inhibition of Matrix metalloprotease-11 | 14711305 |
| Stromelysin-3 | Ki | = | 5.0 | nM | 8.3 | Binding affinity to MMP11 | 16392792 |
| Matrix metalloproteinase-9 | Ki | = | 10.0 | nM | 8.0 | Inhibition of Matrix metalloprotease-9 | 14711305 |
| Matrix metalloproteinase-9 | Ki | = | 10.0 | nM | 8.0 | Binding affinity to MMP9 | 16392792 |
| 72 kDa type IV collagenase | Ki | = | 20.0 | nM | 7.7 | Inhibition of Matrix metalloprotease-2 | 14711305 |
| 72 kDa type IV collagenase | Ki | = | 20.0 | nM | 7.7 | Binding affinity to MMP2 | 16392792 |
| Matrix metalloproteinase-14 | Ki | = | 105.0 | nM | 6.98 | Inhibition of Matrix metalloprotease-14 | 14711305 |
| Matrix metalloproteinase-14 | Ki | = | 105.0 | nM | 6.98 | Binding affinity to MMP14 | 16392792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711305 | 10.1021/jm0308491 | Stromelysin-3 | 1 |
| 14711305 | 10.1021/jm0308491 | Matrix metalloproteinase-14 | 1 |
| 14711305 | 10.1021/jm0308491 | 72 kDa type IV collagenase | 1 |
| 14711305 | 10.1021/jm0308491 | Matrix metalloproteinase-9 | 1 |
| 14711305 | 10.1021/jm0308491 | Interstitial collagenase | 1 |
| 14711305 | 10.1021/jm0308491 | Neutrophil collagenase | 1 |
| 14711305 | 10.1021/jm0308491 | Matrilysin | 1 |
| 16392792 | 10.1021/jm050363f | Interstitial collagenase | 1 |
| 16392792 | 10.1021/jm050363f | 72 kDa type IV collagenase | 1 |
| 16392792 | 10.1021/jm050363f | Matrilysin | 1 |
| 16392792 | 10.1021/jm050363f | Neutrophil collagenase | 1 |
| 16392792 | 10.1021/jm050363f | Matrix metalloproteinase-9 | 1 |
| 16392792 | 10.1021/jm050363f | Stromelysin-3 | 1 |
| 16392792 | 10.1021/jm050363f | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine