Compound Detail
CHEMBL14805
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CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCCC1)c1cc(Cl)ccc1-2.CCCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL14805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCGVESKBPTWUNU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178194 |
| Active Moiety | CHEMBL1178194 |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.9
MW (Da)
4.02
ALogP
5
HBA
0
HBD
67.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 8.59 | 8.59 | 2.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3680.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 819.1 | nM | Rattus norvegicus |
| T1/2 | 7.6 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 2.56 | nM | 8.59 | Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor of rat cor... | 10197957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197957 | 10.1021/jm9801307 | Rattus norvegicus | 5 |
| 10197957 | 10.1021/jm9801307 | Mus musculus | 3 |
| 10197957 | 10.1021/jm9801307 | GABA-A receptor; anion channel | 2 |
| 10197957 | 10.1021/jm9801307 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine