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Compound Detail

CHEMBL5290464

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CCOC(=O)c1ncc2[nH]c3ccc(O)cc3c2c1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290464
Phase Preclinical
Structure Type MOL
InChI Key VJVAWKPXJCDEQG-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.74
ALogP
5
HBA
2
HBD
84.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O4
MW 300.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.21

Activity Summary

Ki 5 meas. best 8.7
IC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 9.3 9.3 0.5 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.7 8.7 2.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 8.3 8.3 5.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.96 7.96 11.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 7.72 7.72 19.0 1
Gamma-aminobutyric acid receptor subunit alpha-6
CHEMBL2579
 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 = 0.5 nM 9.3 Displacement of [3H]flunitrazepam from GABAA (unknown origin ) receptor by radio... 33528252
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 2.0 nM 8.7 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 5.0 nM 8.3 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 11.0 nM 7.96 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 19.0 nM 7.72 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-6 Ki = 3000.0 nM 5.52 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 GABA-A receptor; anion channel 1
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