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Compound Detail

CHEMBL1270038

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C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270038
Phase Preclinical
Structure Type MOL
InChI Key NPBFSLFGBCAWAF-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.65
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.55
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 C18H16N2O2
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

Ki 12 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.01 9.01 1.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 9.0 9.0 1.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.0 7.0 100.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.99 6.99 102.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.96 6.96 111.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 6.96 6.96 110.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.68 6.68 208.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.68 6.68 210.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.7 5.7 1980.0 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 5.7 5.7 2000.0 1
Gamma-aminobutyric acid receptor subunit alpha-4
CHEMBL2472
 Ki 5.7 5.7 2000.0 1
Gamma-aminobutyric acid receptor subunit alpha-6
CHEMBL2579
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.972 nM 9.01 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 1.0 nM 9.0 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 100.0 nM 7.0 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 102.0 nM 6.99 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 20888240
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 111.0 nM 6.96 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 20888240
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 110.0 nM 6.96 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 208.0 nM 6.68 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 20888240
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 210.0 nM 6.68 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 1980.0 nM 5.7 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-ga... 20888240
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 2000.0 nM 5.7 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-ga... 20888240
Gamma-aminobutyric acid receptor subunit alpha-4 Ki = 2000.0 nM 5.7 Binding affinity to human recombinant GABAA alpha4 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-6 Ki = 2000.0 nM 5.7 Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibiti... 33528252

Literature References

PubMed DOI Target Context # Activities
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-5/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-6/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA A receptor alpha-4/beta-3/gamma-2 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