Compound Detail
CHEMBL267536
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CCCc1ccc(CC[C@H](N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL267536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFDDFJXXVOMZLW-XFQWPLCWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
654.9
MW (Da)
5.98
ALogP
5
HBA
4
HBD
127.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 9.5 | nM | 8.02 | Inhibition of matrix metalloprotease-3 (MMP-3). | - |
| 72 kDa type IV collagenase | Ki | = | 110.0 | nM | 6.96 | Inhibition of matrix metalloprotease-2 (MMP-2) | - |
| Interstitial collagenase | Ki | = | 1600.0 | nM | 5.8 | Inhibition of matrix metalloprotease-1 (MMP-1) | - |
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