Compound Detail
CHEMBL1783281
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Basic Information
| ChEMBL ID | CHEMBL1783281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTGGDPMSPFTXEJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
3.34
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | Ki | 8.21 | 8.21 | 6.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 6.166 | nM | 8.21 | Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2b... | 21498079 |
| Gamma-aminobutyric acid receptor subunit alpha-2 | Ki | = | 6.166 | nM | 8.21 | Binding affinity to GABA-A alpha2 (unknown origin) | 31738537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21498079 | 10.1016/j.bmc.2011.03.035 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-2 | 2 |
| 21498079 | 10.1016/j.bmc.2011.03.035 | No relevant target | 1 |
| 21498079 | 10.1016/j.bmc.2011.03.035 | Liver microsomes | 1 |
| 21498079 | 10.1016/j.bmc.2011.03.035 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 21498079 | 10.1016/j.bmc.2011.03.035 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine