Compound Detail
CHEMBL459747
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O=C(NO)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O
Basic Information
| ChEMBL ID | CHEMBL459747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULZGDYWMSFUARP-WMKGGLNKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.55
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 30.0 | nM | 7.52 | Inhibition of TACE catalytic domain by FRET assay | 19054672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19054672 | 10.1016/j.bmcl.2008.11.034 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19054672 | 10.1016/j.bmcl.2008.11.034 | Blood | 1 |
Data from ChEMBL 36 via Core Engine