Compound Detail
CHEMBL68427
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Basic Information
| ChEMBL ID | CHEMBL68427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUCRGTOIEKYIRD-FNORWQNLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
2.46
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.8 | 5.8 | 1587.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.79 | 5.79 | 1642.3 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.24 | 5.24 | 5769.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Evaluated for the antioxidant property by measuring the inhibition of microsomal... | 11206462 |
| 72 kDa type IV collagenase | IC50 | = | 1587.17 | nM | 5.8 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Matrix metalloproteinase-9 | IC50 | = | 1642.27 | nM | 5.79 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| Interstitial collagenase | IC50 | = | 5769.78 | nM | 5.24 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206462 | 10.1016/s0960-894x(00)00630-2 | Unchecked | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Unchecked | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | MMP-1/MMP-2 | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Matrix metalloproteinase-9 | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | 72 kDa type IV collagenase | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine