Compound Detail
CHEMBL430838
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CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCc1ccccc1)CC(=O)NO
Basic Information
| ChEMBL ID | CHEMBL430838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALDQBTGTDJBFBQ-RTWAWAEBSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
1.46
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 7.52 | 7.52 | 30.0 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 7.04 | 7.04 | 91.2 | 3 |
| Interstitial collagenase CHEMBL332 | Ki | 5.02 | 5.02 | 9600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 30.0 | nM | 7.52 | Inhibition of human neutrophil collagenase (HNC), MMP-8 | 7629797 |
| Neutrophil collagenase | Ki | = | 30.0 | nM | 7.52 | Inhibition of human neutrophil collagenase, matrix metalloprotease-8 | - |
| Stromelysin-1 | Ki | = | 92.0 | nM | 7.04 | Inhibitory potency against human stromelysin, MMP-3 | 7629797 |
| Stromelysin-1 | Ki | = | 92.0 | nM | 7.04 | Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 | - |
| Stromelysin-1 | Ki | = | 91.2 | nM | 7.04 | Inhibition of MMP3 | 17275314 |
| Interstitial collagenase | Ki | = | 9600.0 | nM | 5.02 | Inhibitory potency against human fibroblast collagenase, MMP-1 | 7629797 |
| Interstitial collagenase | Ki | = | 9600.0 | nM | 5.02 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00032-O | Stromelysin-1 | 2 |
| 7629797 | 10.1021/jm00014a010 | Interstitial collagenase | 1 |
| 7629797 | 10.1021/jm00014a010 | Stromelysin-1 | 1 |
| 7629797 | 10.1021/jm00014a010 | Neutrophil collagenase | 1 |
| - | 10.1016/0960-894X(95)00032-O | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00032-O | Neutrophil collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine