Compound Detail
CHEMBL176602
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Basic Information
| ChEMBL ID | CHEMBL176602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGUVBHLPMGERAT-NIYFSFCBSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.64
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Collagenase 3 CHEMBL4944 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.69 | 7.69 | 20.6 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.69 | 7.69 | 20.5 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.61 | 7.61 | 24.4 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 6.05 | 6.05 | 886.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 5.3 | nM | 8.28 | Inhibition of human Matrix metalloprotease-8 | 9888835 |
| Collagenase 3 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of rat matrix metalloprotease 13 | 9888835 |
| 72 kDa type IV collagenase | IC50 | = | 13.3 | nM | 7.88 | Inhibition of human matrix metalloprotease 2 | 9888835 |
| Interstitial collagenase | IC50 | = | 20.5 | nM | 7.69 | Inhibition of human matrix metalloprotease 1 | 9888835 |
| Matrix metalloproteinase-9 | IC50 | = | 20.6 | nM | 7.69 | Inhibition of human matrix metalloprotease 9 | 9888835 |
| Stromelysin-1 | IC50 | = | 24.4 | nM | 7.61 | Inhibition of human matrix metalloprotease-3 | 9888835 |
| Matrilysin | IC50 | = | 886.0 | nM | 6.05 | Inhibition of human matrix metalloprotease 7 | 9888835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888835 | 10.1021/jm980142s | Interstitial collagenase | 1 |
| 9888835 | 10.1021/jm980142s | Stromelysin-1 | 1 |
| 9888835 | 10.1021/jm980142s | 72 kDa type IV collagenase | 1 |
| 9888835 | 10.1021/jm980142s | Matrilysin | 1 |
| 9888835 | 10.1021/jm980142s | Neutrophil collagenase | 1 |
| 9888835 | 10.1021/jm980142s | Matrix metalloproteinase-9 | 1 |
| 9888835 | 10.1021/jm980142s | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine