Compound Detail
CHEMBL443526
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COc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL443526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXXJKNZCEXCLHX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
6.27
ALogP
7
HBA
0
HBD
91.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 7.74 | 7.74 | 18.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 18.1 | nM | 7.74 | In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR... | 15084121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084121 | 10.1021/jm0304919 | Translocator protein | 1 |
| 15084121 | 10.1021/jm0304919 | GABA-A receptor; anion channel | 1 |
| 15084121 | 10.1021/jm0304919 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine