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Compound Detail

CHEMBL273464

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CCOC(=O)c1[nH]cc2nc3ccc(OCc4ccccc4)cc3c-2c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273464
Phase Preclinical
Structure Type MOL
InChI Key IKXSFQFVTQDDAR-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.99
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O3
MW 374.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

Ki 8 meas. best 7.68
IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.68 7.68 20.8 2
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.66 7.66 22.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.23 7.23 58.7 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.17 7.17 67.3 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.11 7.11 78.3 2

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 = 20.8 nM 7.68 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 20.8 nM 7.68 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; anion channel IC50 = 22.0 nM 7.66 Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... 9651158
GABA-A receptor; anion channel IC50 = 22.0 nM 7.66 In vitro inhibition of [3H]flunitrazepam binding to GABA-A Benzodiazepine recept... 1968513
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 58.7 nM 7.23 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 58.7 nM 7.23 Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... 9651158
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 67.3 nM 7.17 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 67.3 nM 7.17 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 78.3 nM 7.11 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 78.3 nM 7.11 Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... 9651158

Literature References

PubMed DOI Target Context # Activities
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; anion channel 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-1/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-2/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-3/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-5/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-6/beta-3/gamma-2 1
1968513 10.1021/jm00165a028 GABA-A receptor; anion channel 1
1968513 10.1021/jm00165a028 Mus musculus 1

Data from ChEMBL 36 via Core Engine