Compound Detail
CHEMBL380343
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)OC(=O)NCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL380343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKAXLEJIOVCYCD-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
2.37
ALogP
8
HBA
3
HBD
134.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of MMP13 | 16426848 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of TACE | 16426848 |
| Interstitial collagenase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of MMP1 | 16426848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Disintegrin and metalloproteinase domain-containing protein 17 | 3 |
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Interstitial collagenase | 1 |
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine