Compound Detail
CHEMBL92608
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CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL92608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKRONJXEXGFBRZ-ZNMIVQPWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names
Molecular Properties
401.5
MW (Da)
1.14
ALogP
6
HBA
4
HBD
133.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human matrix metalloprotease-1 | 15139754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139754 | 10.1021/jm031061l | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine