Compound Detail
CHEMBL316826
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COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3ccccc3S2)cc1
Basic Information
| ChEMBL ID | CHEMBL316826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWDHBAKLQDYMCG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
6.30
ALogP
8
HBA
0
HBD
68.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | IC50 | = | 100000.0 | nM | 4.0 | Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine... | 7990110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709127 | 10.1021/jm960162z | Voltage-gated L-type calcium channel | 1 |
| 8709127 | 10.1021/jm960162z | Translocator protein | 1 |
| 7990110 | 10.1021/jm00050a007 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine