Compound Detail
CHEMBL450721
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Basic Information
| ChEMBL ID | CHEMBL450721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBTMZMWGVVORIF-CYBMUJFWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
0.30
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.54 | 7.54 | 29.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 29.2 | nM | 7.54 | Inhibition of MMP8 | 19053764 |
| Matrix metalloproteinase-9 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of MMP9 | 19053764 |
| 72 kDa type IV collagenase | IC50 | = | 145.0 | nM | 6.84 | Inhibition of human recombinant MMP2 transfected in mouse melanoma cells | 19053764 |
| Interstitial collagenase | IC50 | = | 235.0 | nM | 6.63 | Inhibition of MMP1 | 19053764 |
| Matrix metalloproteinase-14 | IC50 | = | 353.0 | nM | 6.45 | Inhibition of MMP14 | 19053764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053764 | 10.1021/jm800964f | Unchecked | 2 |
| 19053764 | 10.1021/jm800964f | Interstitial collagenase | 1 |
| 19053764 | 10.1021/jm800964f | 72 kDa type IV collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Neutrophil collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-9 | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine