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Compound Detail

CHEMBL314788

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CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314788
Phase Preclinical
Structure Type MOL
InChI Key IOHRVXCBCFUKHA-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
6.19
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O3
MW 396.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

Ki 8 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 5.44 5.44 3650.0 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 4.9 4.9 12700.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 4.53 4.53 29700.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 4.46 4.46 35000.0 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 = 3650.0 nM 5.44 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3650.0 nM 5.44 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 12700.0 nM 4.9 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 12700.0 nM 4.9 Binding affinity for GABA-A alpha-5-beta-3-gamma-2 receptor expressed in L (tk-)... 9651158
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 29700.0 nM 4.53 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 29700.0 nM 4.53 Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... 9651158
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 35000.0 nM 4.46 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 35000.0 nM 4.46 Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-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

Data from ChEMBL 36 via Core Engine