Compound Detail
CHEMBL576762
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Basic Information
| ChEMBL ID | CHEMBL576762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPBGCJQDVJCGSK-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
3.17
ALogP
6
HBA
2
HBD
115.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry | 19775099 |
| Neutrophil collagenase | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... | 19775099 |
| 72 kDa type IV collagenase | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... | 19775099 |
| Collagenase 3 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... | 19775099 |
| Matrix metalloproteinase-9 | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... | 19775099 |
| Stromelysin-1 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry | 19775099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19775099 | 10.1021/jm900335a | Macrophage metalloelastase | 1 |
| 19775099 | 10.1021/jm900335a | Neutrophil collagenase | 1 |
| 19775099 | 10.1021/jm900335a | 72 kDa type IV collagenase | 1 |
| 19775099 | 10.1021/jm900335a | Collagenase 3 | 1 |
| 19775099 | 10.1021/jm900335a | Matrix metalloproteinase-9 | 1 |
| 19775099 | 10.1021/jm900335a | Stromelysin-1 | 1 |
| 19775099 | 10.1021/jm900335a | Matrix metalloproteinase-16 | 1 |
| 19775099 | 10.1021/jm900335a | Matrix metalloproteinase-14 | 1 |
| 19775099 | 10.1021/jm900335a | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine