Compound Detail
CHEMBL2048512
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 | CHEMBL2048512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQRZOEBSTPAQBJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
1.41
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 3.6 | nM | 8.44 | Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... | 22658537 |
| Interstitial collagenase | IC50 | = | 4.1 | nM | 8.39 | Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by f... | 22658537 |
| Collagenase 3 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ... | 22658537 |
| Macrophage metalloelastase | IC50 | = | 8.2 | nM | 8.09 | Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by ... | 22658537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | 72 kDa type IV collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Macrophage metalloelastase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Collagenase 3 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Stromelysin-1 | 1 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine