Compound Detail
CHEMBL333729
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Basic Information
| ChEMBL ID | CHEMBL333729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCWUIVYEXBBRHO-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
0.62
ALogP
8
HBA
2
HBD
142.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.41 | 8.41 | 3.9 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.48 | 7.48 | 33.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.1 | 7.1 | 79.0 | 2 |
| Matrilysin CHEMBL4073 | IC50 | 6.34 | 6.34 | 460.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of Matrix metalloprotease-9 | 9733482 |
| Matrix metalloproteinase-9 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... | 28850227 |
| Stromelysin-1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Matrix metalloprotease-3 | 9733482 |
| Stromelysin-1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Esc... | 28850227 |
| Interstitial collagenase | IC50 | = | 79.0 | nM | 7.1 | Inhibition of Matrix metalloprotease-1 | 9733482 |
| Interstitial collagenase | IC50 | = | 79.0 | nM | 7.1 | Inhibition of human interstitial recombinant N-terminal MMP1 expressed in Escher... | 28850227 |
| Matrilysin | IC50 | = | 460.0 | nM | 6.34 | Inhibition of Matrix metalloprotease-7 | 9733482 |
| Matrilysin | IC50 | = | 460.0 | nM | 6.34 | Inhibition of MMP7 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... | 28850227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733482 | 10.1021/jm980253r | Interstitial collagenase | 1 |
| 9733482 | 10.1021/jm980253r | Stromelysin-1 | 1 |
| 9733482 | 10.1021/jm980253r | Matrilysin | 1 |
| 9733482 | 10.1021/jm980253r | Matrix metalloproteinase-9 | 1 |
| 28850227 | 10.1021/acs.jmedchem.7b00315 | Matrix metalloproteinase-9 | 1 |
| 28850227 | 10.1021/acs.jmedchem.7b00315 | Matrilysin | 1 |
| 28850227 | 10.1021/acs.jmedchem.7b00315 | Stromelysin-1 | 1 |
| 28850227 | 10.1021/acs.jmedchem.7b00315 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine