Compound Detail
CHEMBL472899
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Basic Information
| ChEMBL ID | CHEMBL472899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRAUMSIZBNBIFE-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
1.06
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Matrix metalloproteinase-16 CHEMBL2200 | IC50 | 7.94 | 7.94 | 11.4 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| Elastase CHEMBL1075146 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human recombinant MMP2 transfected in mouse melanoma cells | 19053764 |
| Collagenase 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of MMP13 | 19053764 |
| Matrix metalloproteinase-9 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of MMP9 | 19053764 |
| Neutrophil collagenase | IC50 | = | 3.7 | nM | 8.43 | Inhibition of MMP8 | 19053764 |
| Matrix metalloproteinase-16 | IC50 | = | 11.4 | nM | 7.94 | Inhibition of MMP16 | 19053764 |
| Matrix metalloproteinase-14 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of MMP14 | 19053764 |
| Interstitial collagenase | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of MMP1 | 19053764 |
| Elastase | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of Pseudomonas aeruginosa pseudolysin using Mca-Arg-Pro-Pro-Gly-Phe-S... | 25462250 |
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 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine