Compound Detail
CHEMBL82845
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CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
Basic Information
| ChEMBL ID | CHEMBL82845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYCMHTKQSGQIDR-GOSISDBHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.55
ALogP
6
HBA
2
HBD
131.4
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2094107 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 2800.0 | nM | 5.55 | Inhibitory concentration against [3H]flunitrazepam binding to benzodiazepine rec... | 2555510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2555510 | 10.1021/jm00132a004 | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine