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Compound Detail

CHEMBL1270841

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CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270841
Phase Preclinical
Structure Type MOL
InChI Key FKRRGAJQEMJONC-UHFFFAOYSA-N
12
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
4.63
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O2
MW 316.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

Ki 12 meas. best 7.47
IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 IC50 7.47 7.47 34.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 7.47 7.47 34.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.47 7.47 33.5 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.0 6.0 1000.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.0 6.0 1000.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.0 6.0 1000.0 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 6.0 6.0 1000.0 1
Gamma-aminobutyric acid receptor subunit alpha-4
CHEMBL2472
 Ki 6.0 6.0 1000.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 6.0 6.0 1000.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 6.0 6.0 1000.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.0 6.0 1000.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.52 5.52 3000.0 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
Gamma-aminobutyric acid receptor subunit alpha-1 IC50 = 34.0 nM 7.47 Inhibition of human recombinant GABAA alpha1 receptor 33528252
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 33.5 nM 7.47 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 34.0 nM 7.47 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1000.0 nM 6.0 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 20888240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1000.0 nM 6.0 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 20888240
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 1000.0 nM 6.0 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-ga... 20888240
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1000.0 nM 6.0 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 20888240
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 1000.0 nM 6.0 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 1000.0 nM 6.0 Binding affinity to human recombinant GABAA alpha3 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
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 1000.0 nM 6.0 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 3000.0 nM 5.52 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-ga... 20888240
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 Gamma-aminobutyric acid receptor subunit alpha-1 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-2 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-3 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-4 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-5 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-6 2
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-1/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-2/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-3/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA A receptor alpha-4/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-5/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-6/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine