Compound Detail
CHEMBL508461
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Basic Information
| ChEMBL ID | CHEMBL508461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMTJQZUZINLEKC-JOCHJYFZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
5.42
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of MMP12 | 18790648 |
| Collagenase 3 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of MMP13 | 18790648 |
| Stromelysin-1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of MMP3 | 18790648 |
| Matrix metalloproteinase-9 | IC50 | = | 980.0 | nM | 6.01 | Inhibition of MMP9 | 18790648 |
| Neutrophil collagenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of MMP8 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Macrophage metalloelastase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine