Compound Detail
CHEMBL308228
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL308228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRZSKJBSLSLPQN-IOMROCGXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.54
ALogP
5
HBA
4
HBD
120.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 0.7 | nM | 9.15 | The compound was tested for its binding affinity towards neutrophil collagenase ... | 9457244 |
| 72 kDa type IV collagenase | Ki | = | 1.9 | nM | 8.72 | Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2) | 9457244 |
| Matrix metalloproteinase-9 | Ki | = | 2.5 | nM | 8.6 | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr... | 9457244 |
| Unchecked | Ki | = | 120.0 | nM | 6.92 | The compound was tested for its binding affinity towards stromelysin. | 9457244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457244 | 10.1021/jm970494j | Neutrophil collagenase | 1 |
| 9457244 | 10.1021/jm970494j | Matrix metalloproteinase-9 | 1 |
| 9457244 | 10.1021/jm970494j | 72 kDa type IV collagenase | 1 |
| 9457244 | 10.1021/jm970494j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine