Compound Detail
CHEMBL352609
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CCCc1ccc(CC[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL352609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKDAHLSBYWSQCA-NOZRDPDXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
5.22
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 140.0 | nM | 6.85 | Inhibition of matrix metalloprotease-3 (MMP-3). | - |
| 72 kDa type IV collagenase | Ki | = | 220.0 | nM | 6.66 | Inhibition of matrix metalloprotease-2 (MMP-2) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00109-6 | Mus musculus | 2 |
| - | 10.1016/0960-894X(96)00109-6 | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(96)00109-6 | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(96)00109-6 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine