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Compound Detail

CHEMBL497197

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COc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497197
Phase Preclinical
Structure Type MOL
InChI Key ACUNYYFYYWOKOD-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
4.36
ALogP
2
HBA
2
HBD
53.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O
MW 287.32
Aromatic Rings 5
Heavy Atoms 22
NP-Likeness 0.13

Activity Summary

Ki 4 meas. best 8.52
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.52 8.52 3.0 1
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 8.4 8.4 4.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.96 7.96 11.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.92 7.92 12.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 3.0 nM 8.52 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
GABA-A receptor; anion channel IC50 = 4.0 nM 8.4 Inhibition of GABAA receptor (unknown origin) 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-2 Ki = 12.0 nM 7.92 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 230.0 nM 6.64 Binding affinity to human recombinant GABAA alpha5 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
33528252 10.1021/acs.jmedchem.0c01887 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine