Compound Detail
CHEMBL277792
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COc1ccc(CSCC(CP(=O)(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL277792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKRBZYCHOUTMBU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
742.8
MW (Da)
6.00
ALogP
7
HBA
5
HBD
172.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Stromelysin-3 CHEMBL3412 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 0.7 | nM | 9.15 | Inhibition of matrix metalloprotease-8 | 10411481 |
| Stromelysin-3 | Ki | = | 2.0 | nM | 8.7 | Binding affinity against matrix metalloprotease-11. | 10411481 |
| Matrix metalloproteinase-9 | Ki | = | 3.0 | nM | 8.52 | Binding affinity against matrix metalloprotease-9 (gelatinase-B). | 10411481 |
| 72 kDa type IV collagenase | Ki | = | 6.0 | nM | 8.22 | Binding affinity against matrix metalloprotease-2 (gelatinase-A). | 10411481 |
| Matrix metalloproteinase-14 | Ki | = | 22.0 | nM | 7.66 | 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