Compound Detail
CHEMBL1631468
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Basic Information
| ChEMBL ID | CHEMBL1631468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHKDIYKHGIOMPL-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.81
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.98
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | EC50 | 6.98 | 6.98 | 104.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | EC50 | 6.42 | 6.42 | 379.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | EC50 | 5.95 | 5.95 | 1130.0 | 1 |
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 | EC50 | = | 104.0 | nM | 6.98 | Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus l... | 20980155 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | EC50 | = | 379.0 | nM | 6.42 | Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus l... | 20980155 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 380.0 | nM | 6.42 | Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in ... | 20980155 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | EC50 | = | 1130.0 | nM | 5.95 | Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus l... | 20980155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20980155 | 10.1016/j.bmc.2010.09.058 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 4 |
| 20980155 | 10.1016/j.bmc.2010.09.058 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 3 |
| 20980155 | 10.1016/j.bmc.2010.09.058 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 20980155 | 10.1016/j.bmc.2010.09.058 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine