Compound Detail
CHEMBL1082371
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(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1082371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYJCXRBSZSSHDD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.22
ALogP
7
HBA
2
HBD
105.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.3 | 6.3 | 505.0 | 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 | 20529684 |
| 72 kDa type IV collagenase | IC50 | = | 505.0 | nM | 6.3 | Inhibition of MMP2 | 20529684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20529684 | 10.1016/j.bmcl.2010.04.130 | 72 kDa type IV collagenase | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Matrix metalloproteinase-9 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Collagenase 3 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Matrix metalloproteinase-14 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine