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Compound Detail

CHEMBL5290579

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CCc1c(C(=O)OC)nc(C)c2[nH]c3cc(OC)c(OC)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290579
Phase Preclinical
Structure Type MOL
InChI Key NHJRHDMRNNOSLV-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.39
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O4
MW 328.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.17

Activity Summary

Ki 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 9.0 9.0 1.0 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 8.1 8.1 8.0 1
Gamma-aminobutyric acid receptor subunit alpha-6
CHEMBL2579
 Ki 6.89 6.89 130.0 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 = 1.0 nM 9.0 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 = 8.0 nM 8.1 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-6 Ki = 130.0 nM 6.89 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