Compound Detail
CHEMBL550081
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Basic Information
| ChEMBL ID | CHEMBL550081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPWGPXSVYLHGRZ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.91
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of MMP2 | 19606871 |
| Collagenase 3 | IC50 | = | 7.2 | nM | 8.14 | Inhibition of MMP13 | 19606871 |
| Neutrophil collagenase | IC50 | = | 37.0 | nM | 7.43 | Inhibition of MMP8 | 19606871 |
| Matrix metalloproteinase-9 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of MMP9 | 19606871 |
| Matrix metalloproteinase-14 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human recombinant MMP14 | 19606871 |
| Stromelysin-1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of MMP3 | 19606871 |
| Interstitial collagenase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of MMP1 | 19606871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19606871 | 10.1021/jm900261f | Interstitial collagenase | 1 |
| 19606871 | 10.1021/jm900261f | 72 kDa type IV collagenase | 1 |
| 19606871 | 10.1021/jm900261f | Stromelysin-1 | 1 |
| 19606871 | 10.1021/jm900261f | Neutrophil collagenase | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-9 | 1 |
| 19606871 | 10.1021/jm900261f | Collagenase 3 | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine