Compound Detail
CHEMBL419301
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CCCCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL419301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AILNNKVMFUWMQL-NFBKMPQASA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.76
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.17
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.72 | 5.72 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 3.8 | nM | 8.42 | Inhibition of human Matrix metalloprotease-9 | - |
| Stromelysin-1 | Ki | = | 14.0 | nM | 7.85 | Inhibitory potency against human stromelysin, MMP-3 | 7629797 |
| Stromelysin-1 | Ki | = | 14.0 | nM | 7.85 | Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 | - |
| Interstitial collagenase | Ki | = | 1900.0 | nM | 5.72 | Inhibitory potency against human fibroblast collagenase, MMP-1 | 7629797 |
| Interstitial collagenase | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629797 | 10.1021/jm00014a010 | Interstitial collagenase | 1 |
| 7629797 | 10.1021/jm00014a010 | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00033-P | Matrix metalloproteinase-9 | 1 |
| - | 10.1016/0960-894X(95)00033-P | Neutrophil collagenase | 1 |
| - | 10.1016/0960-894X(95)00033-P | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00033-P | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine