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Compound Detail

CHEMBL5275690

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CCOC(=O)c1nc(C)c2[nH]c3cc(OC)c(OC)cc3c2c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5275690
Phase Preclinical
Structure Type MOL
InChI Key YIJHOBQVCMYCNA-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O4
MW 342.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.02

Activity Summary

Ki 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 8.52 8.52 3.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 8.4 8.4 4.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.22 8.22 6.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.72 7.72 19.0 1
Gamma-aminobutyric acid receptor subunit alpha-6
CHEMBL2579
 Ki 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 3.0 nM 8.52 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 4.0 nM 8.4 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 6.0 nM 8.22 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 19.0 nM 7.72 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-6 Ki = 75.0 nM 7.12 Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibiti... 33528252

Literature References

PubMed DOI Target Context # Activities
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-1 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-2 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-3 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-5 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-6 1

Data from ChEMBL 36 via Core Engine