Compound Detail
CHEMBL299250
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Basic Information
| ChEMBL ID | CHEMBL299250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBBOXTKOOFAZLI-UHFFFAOYSA-N |
10
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
3.07
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 8.19
IC50 7 meas. best 7.62
Kd 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Kd | 8.92 | 8.92 | 1.2 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.19 | 8.19 | 6.4 | 3 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 7.62 | 7.62 | 24.0 | 5 |
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.6 | 7.6 | 25.1 | 3 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.55 | 7.55 | 28.2 | 2 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.08 | 6.0733 | 826.0 | 3 |
| Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112 | Kd | 6.08 | 6.08 | 826.0 | 1 |
| GABA-A receptor; alpha-6/beta-3/gamma-2 CHEMBL2095190 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2842507 | 10.1021/jm00117a029 | Mus musculus | 6 |
| 1331452 | 10.1021/jm00100a004 | Mus musculus | 2 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 20888240 | 10.1016/j.bmc.2010.08.049 | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
| 18346822 | 10.1016/j.ejmech.2008.01.030 | Unchecked | 1 |
| 18537233 | 10.1021/jm701433b | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
| 18537233 | 10.1021/jm701433b | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| 2167977 | 10.1021/jm00171a007 | GABA-A receptor; anion channel | 1 |
| 9435905 | 10.1021/jm970488n | GABA-A receptor; anion channel | 1 |
| 8411009 | 10.1021/jm00072a012 | GABA-A receptor; anion channel | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 8667357 | 10.1021/jm950589q | GABA-A receptor; anion channel | 1 |
| 2842507 | 10.1021/jm00117a029 | GABA-A receptor; anion channel | 1 |
| 10633039 | 10.1021/jm990341r | GABA-A receptor; alpha-6/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-3/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-1/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine