Compound Detail
CHEMBL276143
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C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1C
Basic Information
| ChEMBL ID | CHEMBL276143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNYNRRCVMSXAMW-GASCZTMLSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
3.95
ALogP
6
HBA
0
HBD
70.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3570.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 45.17 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.57 | 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 | = | 4.48 | nM | 8.35 | 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 | 16 |
| 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 | GABA A receptor alpha-3/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine