Compound Detail
CHEMBL228141
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
Basic Information
| ChEMBL ID | CHEMBL228141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGSXHHFUSDGSSO-LJQANCHMSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
2.92
ALogP
4
HBA
3
HBD
112.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of MMP8 | 17088065 |
| Collagenase 3 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of MMP13 | 17088065 |
| Matrix metalloproteinase-9 | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human recombinant MMP9 expressed in mouse myeloma cells | 17088065 |
| 72 kDa type IV collagenase | IC50 | = | 790.0 | nM | 6.1 | Inhibition of human recombinant MMP2 expressed in mouse myeloma cells | 17088065 |
| Matrix metalloproteinase-14 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of MMP14 | 17088065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17088065 | 10.1016/j.bmc.2006.10.047 | Interstitial collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | 72 kDa type IV collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Stromelysin-1 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrilysin | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Neutrophil collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrix metalloproteinase-9 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Collagenase 3 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine