Compound Detail
CHEMBL542068
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Basic Information
| ChEMBL ID | CHEMBL542068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEHWHWRDWNFHCR-HWKASLJMSA-N |
| Parent Compound | CHEMBL88220 |
| Active Moiety | CHEMBL88220 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
0.55
ALogP
5
HBA
5
HBD
119.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.57
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.89 | 7.89 | 12.8 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 12.8 | nM | 7.89 | Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B) | 10340614 |
| Homo sapiens | IC50 | = | 2700.0 | nM | 5.57 | Compound was tested for its ability to suppress the release of TNF-alpha (TNF-WB... | 10340614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10340614 | 10.1016/s0960-894x(99)00178-x | Interstitial collagenase | 1 |
| 10340614 | 10.1016/s0960-894x(99)00178-x | Stromelysin-1 | 1 |
| 10340614 | 10.1016/s0960-894x(99)00178-x | Matrix metalloproteinase-9 | 1 |
| 10340614 | 10.1016/s0960-894x(99)00178-x | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine