Compound Detail
CHEMBL78766
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Basic Information
| ChEMBL ID | CHEMBL78766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKSMVDPYMHRLKH-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
4.21
ALogP
3
HBA
2
HBD
87.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.61
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 6.61 | 6.61 | 244.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.27 | 6.27 | 532.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 5.81 | 5.81 | 1560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 4.0 | nM | 8.4 | In vitro potency measured against [3H]diazepam at the benzodiazepine receptor in... | 2167978 |
| Unchecked | IC50 | = | 3.981 | nM | 8.4 | Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane | 17964693 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 244.0 | nM | 6.61 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 500.0 | nM | 6.3 | Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... | 10633039 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 532.0 | nM | 6.27 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 1560.0 | nM | 5.81 | Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... | 10633039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
| 2167978 | 10.1021/jm00171a015 | GABA-A receptor; anion channel | 1 |
| 17964693 | 10.1016/j.ejmech.2007.09.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine