Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL69719

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC(=O)c1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69719
Phase Preclinical
Structure Type MOL
InChI Key SHTOUNSWZVCSOU-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.65
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.71
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 C15H14N2O
MW 238.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.23

Activity Summary

IC50 6 meas. best 8.55
Ki 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.68 8.68 2.1 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.55 8.55 2.8 4
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.8 7.8 16.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.68 7.68 21.0 1
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 7.64 7.64 22.9 1
Unchecked
CHEMBL612545
 IC50 7.64 7.64 22.9 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.0 6.0 995.0 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 = 2.1 nM 8.68 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 2.799 nM 8.55 Binding affinity for rat benzodiazepine receptor inverse agonist site 8667357
GABA-A receptor; anion channel IC50 = 2.8 nM 8.55 In vitro binding affinity at benzodiazepine receptor of rat cerebral cortical me... 1331452
GABA-A receptor; anion channel IC50 = 2.799 nM 8.55 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
GABA-A receptor; anion channel IC50 = 2.8 nM 8.55 In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... 2167977
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.0 nM 7.8 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 21.0 nM 7.68 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 22.91 nM 7.64 Inhibition on Benzodiazepine receptor 9435905
Unchecked IC50 = 22.91 nM 7.64 Displacement of [3H]diazepam from benzodiazepine receptor in rat brain 18346822
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 995.0 nM 6.0 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
1331452 10.1021/jm00100a004 Mus musculus 2
8667357 10.1021/jm950589q GABA-A receptor; anion channel 1
1331452 10.1021/jm00100a004 GABA-A receptor; anion channel 1
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
8411009 10.1021/jm00072a012 GABA-A receptor; anion channel 1
9435905 10.1021/jm970488n GABA-A receptor; anion channel 1
2167977 10.1021/jm00171a007 GABA-A receptor; anion channel 1
18346822 10.1016/j.ejmech.2008.01.030 Unchecked 1

Data from ChEMBL 36 via Core Engine