Compound Detail
CHEMBL421295
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Basic Information
| ChEMBL ID | CHEMBL421295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REGRZFZFPDDXIW-SOFGYWHQSA-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 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.25 | 5.25 | 5616.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 5.09 | nM | 8.29 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Matrix metalloproteinase-9 | IC50 | = | 5.28 | nM | 8.28 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| Unchecked | IC50 | = | 290.0 | nM | 6.54 | Evaluated for the antioxidant property by measuring the inhibition of microsomal... | 11206462 |
| Interstitial collagenase | IC50 | = | 5616.56 | nM | 5.25 | 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