Compound Detail
CHEMBL520785
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Basic Information
| ChEMBL ID | CHEMBL520785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VALKNOMNTXYCBM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.5
MW (Da)
3.87
ALogP
5
HBA
2
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 46.0 | nM | 7.34 | Inhibition of MMP2 | 18790648 |
| Matrix metalloproteinase-9 | Ki | = | 100.0 | nM | 7.0 | Inhibition of MMP9 | 18790648 |
| Matrix metalloproteinase-14 | Ki | = | 210.0 | nM | 6.68 | Inhibition of MMP14 | 18790648 |
| Stromelysin-1 | Ki | = | 10000.0 | nM | 5.0 | Inhibition of MMP3 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrilysin | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine