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Compound Detail

CHEMBL509197

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CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509197
Phase Preclinical
Structure Type MOL
InChI Key FVFFDKKTXYVCCW-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.67
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.68
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 C16H16N2O2
MW 268.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.12

Activity Summary

Ki 5 meas. best 9.15
IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 9.15 9.15 0.7 1
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 9.0 9.0 1.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.82 7.82 15.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.72 7.72 19.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.96 6.96 110.0 1
Gamma-aminobutyric acid receptor subunit alpha-4
CHEMBL2472
 Ki 6.0 6.0 1000.0 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 = 0.7 nM 9.15 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
GABA-A receptor; anion channel IC50 = 1.0 nM 9.0 Displacement of [3H]flunitrazepam from GABAA (unknown origin ) receptor by radio... 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 15.0 nM 7.82 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 19.0 nM 7.72 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 110.0 nM 6.96 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-4 Ki = 1000.0 nM 6.0 Binding affinity to human recombinant GABAA alpha4 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-4 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