Compound Detail
CHEMBL87786
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NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL87786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UERCGTJUVRFNRO-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
746.7
MW (Da)
4.66
ALogP
10
HBA
4
HBD
251.3
PSA (Ų)
0.06
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrilysin CHEMBL4073 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Stromelysin-3 CHEMBL3412 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.61 | 6.61 | 245.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 5.89 | 5.89 | 1282.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrilysin | Ki | = | 4.0 | nM | 8.4 | Inhibition of Matrix metalloprotease-7 Matrilysin | 10411481 |
| Interstitial collagenase | Ki | = | 9.0 | nM | 8.05 | Inhibition of matrix metalloprotease-1 | 10411481 |
| Neutrophil collagenase | Ki | = | 25.0 | nM | 7.6 | Inhibition of matrix metalloprotease-8 | 10411481 |
| Stromelysin-3 | Ki | = | 27.0 | nM | 7.57 | Binding affinity against matrix metalloprotease-11. | 10411481 |
| Matrix metalloproteinase-9 | Ki | = | 245.0 | nM | 6.61 | Binding affinity against matrix metalloprotease-9 (gelatinase-B). | 10411481 |
| 72 kDa type IV collagenase | Ki | = | 260.0 | nM | 6.58 | Binding affinity against matrix metalloprotease-2 (gelatinase-A). | 10411481 |
| Matrix metalloproteinase-14 | Ki | = | 1282.0 | nM | 5.89 | 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