Compound Detail
CHEMBL286904
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CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL286904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQOKFWQTKSZIMZ-GCJKJVERSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
4.03
ALogP
3
HBA
4
HBD
111.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 6.79 | 6.79 | 163.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.33 | 6.33 | 472.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 163.0 | nM | 6.79 | Inhibition of human Matrix metalloprotease-8 | - |
| Interstitial collagenase | Ki | = | 171.0 | nM | 6.77 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
| 72 kDa type IV collagenase | Ki | = | 472.0 | nM | 6.33 | Inhibition of human neutrophil gelatinase, matrix metalloprotease-2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00233-J | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Neutrophil collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | 72 kDa type IV collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Matrilysin | 1 |
| - | 10.1016/0960-894X(95)00233-J | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine