Compound Detail
CHEMBL72743
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL72743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZRDSGNFNCBFPU-HXOBKFHXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
2.95
ALogP
5
HBA
6
HBD
152.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 3.0 | nM | 8.52 | The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr... | 9457244 |
| Neutrophil collagenase | Ki | = | 5.2 | nM | 8.28 | The compound was tested for its binding affinity towards neutrophil collagenase ... | 9457244 |
| 72 kDa type IV collagenase | Ki | = | 7.3 | nM | 8.14 | Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2) | 9457244 |
| Unchecked | Ki | = | 26.0 | nM | 7.58 | 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