Compound Detail
CHEMBL87775
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CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL87775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLERLGNKRGQTKW-AUSIDOKSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
3.14
ALogP
6
HBA
4
HBD
120.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 5.0 | nM | 8.3 | Inhibitory potency against human stromelysin, MMP-3 | 7629797 |
| Interstitial collagenase | Ki | = | 80.0 | nM | 7.1 | Inhibitory potency against human fibroblast collagenase, MMP-1 | 7629797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629797 | 10.1021/jm00014a010 | Interstitial collagenase | 1 |
| 7629797 | 10.1021/jm00014a010 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine