Compound Detail
CHEMBL234605
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O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)COC3)cc1
Basic Information
| ChEMBL ID | CHEMBL234605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCLBYIDCEBFPME-RBBKRZOGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.50
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.06 | 7.06 | 87.0 | 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 | = | 2.6 | nM | 8.59 | Inhibition of pig TACE | 17276676 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 87.0 | nM | 7.06 | 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