Compound Detail
CHEMBL405651
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NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cc(Cl)ccc1O
Basic Information
| ChEMBL ID | CHEMBL405651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUXSSALNWBMRKU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
759.2
MW (Da)
5.33
ALogP
7
HBA
7
HBD
203.9
PSA (Ų)
0.02
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Stromelysin-3 CHEMBL3412 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 7.5 | nM | 8.12 | Inhibition of matrix metalloprotease-8 | 10411481 |
| Stromelysin-3 | Ki | = | 10.0 | nM | 8.0 | Binding affinity against matrix metalloprotease-11. | 10411481 |
| 72 kDa type IV collagenase | Ki | = | 30.0 | nM | 7.52 | Binding affinity against matrix metalloprotease-2 (gelatinase-A). | 10411481 |
| Matrix metalloproteinase-9 | Ki | = | 44.0 | nM | 7.36 | Binding affinity against matrix metalloprotease-9 (gelatinase-B). | 10411481 |
| Matrix metalloproteinase-14 | Ki | = | 63.0 | nM | 7.2 | 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