Compound Detail
CHEMBL276144
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CCCC(=O)O.C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL276144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVSMZOKJWRRWFB-KAECKJJSSA-N |
| Parent Compound | CHEMBL1183016 |
| Active Moiety | CHEMBL1183016 |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.9
MW (Da)
3.60
ALogP
6
HBA
1
HBD
79.7
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 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 8.48 | 8.48 | 3.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3540.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3570.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2623.61 | nM | Rattus norvegicus |
| F | 101.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 0.5 | 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 | = | 3.27 | nM | 8.48 | 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 | 18 |
| 10197957 | 10.1021/jm9801307 | GABA-A receptor; anion channel | 3 |
| 10197957 | 10.1021/jm9801307 | Mus musculus | 3 |
| 10197957 | 10.1021/jm9801307 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 10197957 | 10.1021/jm9801307 | ADMET | 1 |
| 10197957 | 10.1021/jm9801307 | GABA A receptor alpha-3/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine