Compound Detail
CHEMBL229145
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Basic Information
| ChEMBL ID | CHEMBL229145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCCZXUPINLWQPL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
356.1
MW (Da)
1.52
ALogP
5
HBA
0
HBD
66.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095167 | Ki | 8.59 | 7.875 | 2.6 | 2 |
| GABA A receptor alpha-3/beta-2/gamma-2 CHEMBL2111343 | Ki | 7.91 | 7.91 | 12.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]flumazenil from bovine brain cortex GABAA/Bz receptor | 17306981 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 r... | 17306981 |
| GABA A receptor alpha-3/beta-2/gamma-2 | Ki | = | 12.3 | nM | 7.91 | Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 r... | 17306981 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | Ki | = | 70.0 | nM | 7.16 | Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 r... | 17306981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17306981 | 10.1016/j.bmc.2007.01.053 | Mus musculus | 8 |
| 17306981 | 10.1016/j.bmc.2007.01.053 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 17306981 | 10.1016/j.bmc.2007.01.053 | Unchecked | 1 |
| 17306981 | 10.1016/j.bmc.2007.01.053 | GABA A receptor alpha-3/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine