Compound Detail
CHEMBL338231
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CCOC(OCC)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL338231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDXWSBKIYMJLIX-SXLOBPIMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.18
ALogP
6
HBA
4
HBD
126.0
PSA (Ų)
0.18
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of Matrix metalloprotease-1 | 11814800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814800 | 10.1016/s0960-894x(01)00755-7 | Interstitial collagenase | 1 |
| 11814800 | 10.1016/s0960-894x(01)00755-7 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine