Compound Detail
CHEMBL381189
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Basic Information
| ChEMBL ID | CHEMBL381189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSZHVJWSFHBPMB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
0.34
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 17.0 | nM | 7.77 | Binding affinity to MMP8 | 16392792 |
| Interstitial collagenase | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to MMP1 | 16392792 |
| Stromelysin-1 | Ki | = | 2900.0 | nM | 5.54 | Binding affinity to MMP3 | 16392792 |
| Matrix metalloproteinase-9 | Ki | = | 6600.0 | nM | 5.18 | Binding affinity to MMP9 | 16392792 |
| 72 kDa type IV collagenase | Ki | = | 8100.0 | nM | 5.09 | Binding affinity to MMP2 | 16392792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392792 | 10.1021/jm050363f | Interstitial collagenase | 1 |
| 16392792 | 10.1021/jm050363f | Stromelysin-1 | 1 |
| 16392792 | 10.1021/jm050363f | 72 kDa type IV collagenase | 1 |
| 16392792 | 10.1021/jm050363f | Matrix metalloproteinase-9 | 1 |
| 16392792 | 10.1021/jm050363f | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine