Compound Detail
CHEMBL88718
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CNC(=O)[C@@H]1Cc2cn(c3ccccc23)CCCCO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL88718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URNHVXGRPYRYOM-DYXWJJEUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
1.76
ALogP
6
HBA
4
HBD
121.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.43
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 2.88 | nM | 8.54 | Inhibition of human MMP-3. | 11472217 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of LPS-stimulated TNF-alpha release in human whole blood | 11472217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472217 | 10.1021/jm010127e | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11472217 | 10.1021/jm010127e | Interstitial collagenase | 1 |
| 11472217 | 10.1021/jm010127e | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine