Compound Detail
CHEMBL437017
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Basic Information
| ChEMBL ID | CHEMBL437017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUSMVCKSLVPRCL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
0.95
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Collagenase 3 CHEMBL4944 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.65 | 7.65 | 22.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP-2 (unknown origin) | 32224379 |
| Collagenase 3 | IC50 | = | 2.56 | nM | 8.59 | Inhibition of rat MMP-13 | 32224379 |
| Stromelysin-1 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of MMP-3 (unknown origin) | 32224379 |
| Neutrophil collagenase | IC50 | = | 6.4 | nM | 8.19 | Inhibition of MMP-8 (unknown origin) | 32224379 |
| Matrix metalloproteinase-9 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of MMP-9 (unknown origin) | 32224379 |
| Interstitial collagenase | IC50 | = | 22.2 | nM | 7.65 | Inhibition of MMP-1 (unknown origin) | 32224379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32224379 | 10.1016/j.ejmech.2020.112260 | Matrix metalloproteinase-9 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | 72 kDa type IV collagenase | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Interstitial collagenase | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Stromelysin-1 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Neutrophil collagenase | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Collagenase 3 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine