Compound Detail
CHEMBL132422
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Basic Information
| ChEMBL ID | CHEMBL132422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCMMIAHCWHQZDZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
3.35
ALogP
3
HBA
1
HBD
56.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Ki 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.67 | 4.67 | 21300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 2600.0 | nM | 5.58 | Ability to inhibit [3H]-Ro- 15-1788 binding to Gamma-aminobutyric acid A recepto... | 12213060 |
| HepG2 | IC50 | = | 21300.0 | nM | 4.67 | Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT reducti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213060 | 10.1021/jm020839k | GABA-A receptor; anion channel | 1 |
| - | 10.1007/s00044-011-9701-6 | SMMC-7721 | 1 |
| - | 10.1007/s00044-011-9701-6 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine