Compound Detail
CHEMBL339816
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Basic Information
| ChEMBL ID | CHEMBL339816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXVKFNSXWLQAPM-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
4.43
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.34
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Translocator protein CHEMBL5742 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Translocator protein CHEMBL4552 | IC50 | 8.34 | 8.27 | 4.6 | 2 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.07 | 5.07 | 8511.4 | 1 |
| C6 CHEMBL614657 | IC50 | 4.71 | 4.71 | 19710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]PK11195 from TSPO in rat C6 cell membrane after 90 mins by r... | 24944744 |
| Translocator protein | Ki | = | 1.6 | nM | 8.8 | Inhibition of TSPO (unknown origin) | 31404862 |
| Translocator protein | IC50 | = | 4.571 | nM | 8.34 | Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... | 10508441 |
| Translocator protein | IC50 | = | 6.31 | nM | 8.2 | Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of ra... | 10508441 |
| GABA-A receptor; anion channel | IC50 | = | 8511.38 | nM | 5.07 | Affinity benzodiazepine receptor as ability to displace [3H]flunitrazepam from b... | 10508441 |
| C6 | IC50 | = | 19710.0 | nM | 4.71 | Cytotoxicity against rat C6 cells overexpressing TSPO assessed as inhibition of ... | 24944744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508441 | 10.1021/jm991035g | Translocator protein | 2 |
| 10508441 | 10.1021/jm991035g | GABA-A receptor; anion channel | 1 |
| 10508441 | 10.1021/jm991035g | No relevant target | 1 |
| 24944744 | 10.1021/ml5000788 | Translocator protein | 1 |
| 24944744 | 10.1021/ml5000788 | C6 | 1 |
| 24944744 | 10.1021/ml5000788 | Unchecked | 1 |
| 31404862 | 10.1016/j.ejmech.2019.111569 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine