Compound Detail
CHEMBL515083
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Basic Information
| ChEMBL ID | CHEMBL515083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVAVQQVTOJMLHH-UHFFFAOYSA-N |
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
-0.72
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.49 | 6.49 | 322.0 | 1 |
| Matrix metalloproteinase-16 CHEMBL2200 | IC50 | 6.0 | 6.0 | 996.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.77 | 5.77 | 1690.0 | 1 |
| Meprin A subunit beta CHEMBL4105879 | IC50 | 5.22 | 5.22 | 5980.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.17 | 5.17 | 6770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 193.0 | nM | 6.71 | Inhibition of human recombinant MMP2 transfected in mouse melanoma cells | 19053764 |
| Collagenase 3 | IC50 | = | 213.0 | nM | 6.67 | Inhibition of MMP13 | 19053764 |
| Matrix metalloproteinase-9 | IC50 | = | 322.0 | nM | 6.49 | Inhibition of MMP9 | 19053764 |
| Neutrophil collagenase | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of MMP8 | 19053764 |
| Matrix metalloproteinase-16 | IC50 | = | 996.0 | nM | 6.0 | Inhibition of MMP16 | 19053764 |
| Matrix metalloproteinase-14 | IC50 | = | 1690.0 | nM | 5.77 | Inhibition of MMP14 | 19053764 |
| Meprin A subunit beta | IC50 | = | 5980.0 | nM | 5.22 | Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK... | 28408220 |
| Interstitial collagenase | IC50 | = | 6770.0 | nM | 5.17 | Inhibition of MMP1 | 19053764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053764 | 10.1021/jm800964f | Unchecked | 2 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Elastase | 2 |
| 19053764 | 10.1021/jm800964f | Interstitial collagenase | 1 |
| 19053764 | 10.1021/jm800964f | 72 kDa type IV collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Neutrophil collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-9 | 1 |
| 19053764 | 10.1021/jm800964f | Collagenase 3 | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-14 | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-16 | 1 |
| 23134659 | 10.1016/j.bmcl.2012.10.067 | Bone morphogenetic protein 1 | 1 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Unchecked | 1 |
| 28408220 | 10.1016/j.bmcl.2017.04.012 | Meprin A subunit beta | 1 |
Data from ChEMBL 36 via Core Engine