Compound Detail
CHEMBL285418
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CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL285418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OONXADPQRATYFL-GCJKJVERSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.45
ALogP
4
HBA
5
HBD
123.3
PSA (Ų)
0.17
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.3 | nM | 9.52 | Inhibition of human neutrophil gelatinase, matrix metalloprotease-2 | - |
| Neutrophil collagenase | Ki | = | 0.5 | nM | 9.3 | Inhibition of human Matrix metalloprotease-8 | - |
| Interstitial collagenase | Ki | = | 3.0 | nM | 8.52 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
| Matrilysin | Ki | = | 5.0 | nM | 8.3 | Inhibition of Matrix metalloprotease-7 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00233-J | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Neutrophil collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | 72 kDa type IV collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Matrilysin | 1 |
| - | 10.1016/0960-894X(95)00233-J | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine