Compound Detail
CHEMBL30782
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CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL30782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSSHTSOSCFKFRS-VJBWXMMDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.23
ALogP
5
HBA
4
HBD
112.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 5.49 | 5.49 | 3225.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 20.0 | nM | 7.7 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
| Matrilysin | Ki | = | 3225.0 | nM | 5.49 | Inhibition of Matrix metalloprotease-7 | - |
| Stromelysin-1 | Ki | = | 25000.0 | nM | 4.6 | Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00233-J | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Matrilysin | 1 |
| - | 10.1016/0960-894X(95)00233-J | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00233-J | 72 kDa type IV collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine