Compound Detail
CHEMBL69488
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Basic Information
| ChEMBL ID | CHEMBL69488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXXGVDKGNHCARX-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
224.3
MW (Da)
4.01
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.64
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 6.64 | 6.64 | 229.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.64 | 229.1 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 6.61 | 6.61 | 244.9 | 3 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 229.09 | nM | 6.64 | Inhibition on Benzodiazepine receptor | 9435905 |
| Unchecked | IC50 | = | 229.09 | nM | 6.64 | Displacement of [3H]diazepam from benzodiazepine receptor in rat brain | 18346822 |
| GABA-A receptor; anion channel | IC50 | = | 244.91 | nM | 6.61 | Binding affinity for rat benzodiazepine receptor inverse agonist site | 8667357 |
| GABA-A receptor; anion channel | IC50 | = | 244.91 | nM | 6.61 | Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... | 8411009 |
| GABA-A receptor; anion channel | IC50 | = | 245.0 | nM | 6.61 | In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... | 2167977 |
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-di... | 23337802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8667357 | 10.1021/jm950589q | GABA-A receptor; anion channel | 1 |
| 8411009 | 10.1021/jm00072a012 | GABA-A receptor; anion channel | 1 |
| 8411009 | 10.1021/jm00072a012 | Corticosteroid-binding globulin | 1 |
| 8411009 | 10.1021/jm00072a012 | Sex hormone-binding globulin | 1 |
| 9435905 | 10.1021/jm970488n | GABA-A receptor; anion channel | 1 |
| 2167977 | 10.1021/jm00171a007 | GABA-A receptor; anion channel | 1 |
| 18346822 | 10.1016/j.ejmech.2008.01.030 | Unchecked | 1 |
| 23337802 | 10.1016/j.bmc.2012.12.028 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine