Compound Detail
CHEMBL234416
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O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(C3CC3)nc3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL234416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKAWMUJNISILHP-JTHBVZDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
3.34
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.64 | 6.64 | 230.0 | 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 | = | 1.3 | nM | 8.89 | Inhibition of pig TACE | 17276676 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of TACE in human whole blood | 17276676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
Data from ChEMBL 36 via Core Engine