Compound Detail
CHEMBL115263
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
NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL115263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOPDPCOBVSOXIM-ZDXQCDESSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
2.43
ALogP
7
HBA
6
HBD
188.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.37 | 6.37 | 428.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 6.36 | 6.36 | 442.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 5.87 | 5.87 | 1336.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.73 | 5.73 | 1867.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 1.5 | nM | 8.82 | Inhibition of porcine TNF-alpha converting enzyme(pTACE). | 11585440 |
| Homo sapiens | IC50 | = | 180.0 | nM | 6.75 | Inhibition of TNF-alpha release in LPS-stimulated human whole blood assay(WBA) | 11585440 |
| Neutrophil collagenase | Ki | = | 428.0 | nM | 6.37 | Inhibition of matrix metalloprotease-8 | 11585440 |
| Collagenase 3 | Ki | = | 442.0 | nM | 6.36 | Inhibition of matrix metalloprotease-13 | 11585440 |
| Matrilysin | Ki | = | 1336.0 | nM | 5.87 | Inhibition of matrix metalloprotease-7 | 11585440 |
| 72 kDa type IV collagenase | Ki | = | 1867.0 | nM | 5.73 | Inhibition of matrix metalloprotease-2 | 11585440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585440 | 10.1021/jm0155502 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11585440 | 10.1021/jm0155502 | Homo sapiens | 1 |
| 11585440 | 10.1021/jm0155502 | Interstitial collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | 72 kDa type IV collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-9 | 1 |
| 11585440 | 10.1021/jm0155502 | Stromelysin-1 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrilysin | 1 |
| 11585440 | 10.1021/jm0155502 | Neutrophil collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | Stromelysin-2 | 1 |
| 11585440 | 10.1021/jm0155502 | Macrophage metalloelastase | 1 |
| 11585440 | 10.1021/jm0155502 | Collagenase 3 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-14 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-15 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-16 | 1 |
Data from ChEMBL 36 via Core Engine