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Compound Detail

CHEMBL312443

GABOXADOL
🧪 Phase III
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🧪 Phase III
Oc1noc2c1CCNC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312443
Name GABOXADOL
Phase Phase III
Structure Type MOL
InChI Key ZXRVKCBLGJOCEE-UHFFFAOYSA-N

Known Names

Gaboxadol LU 02-030 LU-02-030 LU-02030 MK-0928 NSC-759585
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
6
Known Names
4
Indications
1
Mechanisms

Molecular Properties

140.1
MW (Da)
0.03
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -adol; gab-
USAN Year 2005

Extended Properties

Molecular Formula C6H8N2O2
MW 140.14
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.03

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta agonist AGONIST Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta ✓ ✓

Indications

Angelman Syndrome Sleep Initiation and Maintenance Disorders Depressive Disorder, Major Fragile X Syndrome

Activity Summary

IC50 5 meas. best 7.5
EC50 4 meas. best 4.85
Ki 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.5 7.064 31.5 5
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 Ki 6.8 4.9333 160.0 3
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 4.85 4.85 14000.0 2
Rattus norvegicus
CHEMBL376
 EC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 31.5 nM 7.5 Displacement of [3H]- muscimol in cerebral tissue of male rats 2991521
GABA-A receptor; anion channel IC50 = 92.0 nM 7.04 Binding affinity against Gamma-aminobutyric acid A receptor in rat cerebral cort... 7650683
GABA-A receptor; anion channel IC50 = 100.0 nM 7.0 Inhibition of [3H]-GABA binding to GABA-A receptor in rat cerebral cortex homoge... -
GABA-A receptor; anion channel IC50 = 130.0 nM 6.89 Inhibition against Gamma-aminobutyric acid A (GABA-A) receptor 11150163
GABA-A receptor; anion channel IC50 = 130.0 nM 6.89 In vitro affinity for GABA binding sites on purified synaptic membranes from rat... 6304315
GABA-A receptor; anion channel Ki = 160.0 nM 6.8 Displacement of [3H]muscimol from GABAA receptor in rat brain synaptic membranes 16821803
Unchecked Ki = 160.0 nM 6.8 Displacement of [3H]muscimol from GABAA receptor in rat synaptic membrane after ... 23294161
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 14125.38 nM 4.85 Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 ... 23294161
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 14000.0 nM 4.85 Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 ... 23294161
Rattus norvegicus EC50 = 55000.0 nM 4.26 Tested for inhibition of CA1 population spike in rat hippocampal slice by electr... -
Unchecked Ki = 100000.0 nM 4.0 Antagonist activity at human GABAc rho 1 receptor expressed in HEK293 cells by F... 17655213
Unchecked Ki = 100000.0 nM 4.0 Antagonist activity at human GABAc rho 1 receptor expressed in HEK293 cells by F... 17655213

Literature References

PubMed DOI Target Context # Activities
7650683 10.1021/jm00017a014 No relevant target 2
23294161 10.1021/jm301473k GABA-A receptor; alpha-1/beta-2/gamma-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
17655213 10.1021/jm070447j Unchecked 2
16821803 10.1021/jm051288b GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
6304315 10.1021/jm00360a020 Felis catus 2
6304315 10.1021/jm00360a020 GABA-A receptor; anion channel 2
6304315 10.1021/jm00360a020 No relevant target 2
12113824 10.1016/s0960-894x(02)00299-8 GABA-A receptor; anion channel 2
6304315 10.1021/jm00360a020 Unchecked 1
6304315 10.1021/jm00360a020 GABA transporter 1
- 10.1016/S0960-894X(01)81035-0 GABA-A receptor; anion channel 1
- 10.1016/S0960-894X(01)81035-0 Rattus norvegicus 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
2991521 10.1021/jm00146a024 Rattus norvegicus 1
11150163 10.1021/jm000371q GABA-A receptor; anion channel 1
7650683 10.1021/jm00017a014 Rattus norvegicus 1
7650683 10.1021/jm00017a014 GABA B receptor 1
7650683 10.1021/jm00017a014 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine