Compound Detail
CHEMBL322619
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
COc1ccc(S(=O)(=O)N(CC(=O)NC(C2CCCCC2)C2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL322619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCHACJJPJSMUHO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.9
MW (Da)
5.53
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.05 | 8.05 | 8.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1.88 | nM | 8.73 | In vitro inhibition of human matrix metalloprotease-9 | 11543675 |
| 72 kDa type IV collagenase | IC50 | = | 8.82 | nM | 8.05 | In vitro inhibition of human matrix metalloprotease-2 | 11543675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543675 | 10.1021/jm010097f | 72 kDa type IV collagenase | 1 |
| 11543675 | 10.1021/jm010097f | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine