Compound Detail
CHEMBL311172
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O=S(=O)([O-])c1ccc2[nH]c3c(ncc4[nH]c5ccc(S(=O)(=O)[O-])cc5c43)c2c1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL311172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKIQTUFIMHDCOW-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1206807 |
| Active Moiety | CHEMBL1206807 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
2.84
ALogP
5
HBA
4
HBD
153.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 5000.0 | nM | 5.3 | In vitro potency measured against [3H]diazepam at the benzodiazepine receptor in... | 2167978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2167978 | 10.1021/jm00171a015 | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine