Compound Detail
CHEMBL183791
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CONC(=O)[C@H]1CCCN(C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL183791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJOWVJCIVPTYBC-UPVQGACJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.45
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM... | 15357971 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 20.0 | nM | 7.7 | Effect on TNF-Alpha release in LPS-stimulated human whole blood assay | 15357971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Mus musculus | 2 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Interstitial collagenase | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | 72 kDa type IV collagenase | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Matrix metalloproteinase-9 | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine