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Compound Detail

CHEMBL67421

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CC(C)Oc1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67421
Phase Preclinical
Structure Type MOL
InChI Key IKDYRDIWKFJQTR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

226.3
MW (Da)
3.45
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O
MW 226.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 6.3
Ki 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.55 6.55 283.0 2
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.3 6.3 500.0 4
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 6.29 6.29 512.9 1
Unchecked
CHEMBL612545
 IC50 6.29 6.29 512.9 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 = 283.0 nM 6.55 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 283.0 nM 6.55 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; anion channel IC50 = 500.03 nM 6.3 Binding affinity for rat benzodiazepine receptor inverse agonist site 8667357
GABA-A receptor; anion channel IC50 = 500.0 nM 6.3 In vitro binding affinity at benzodiazepine receptor of rat cerebral cortical me... 1331452
GABA-A receptor; anion channel IC50 = 500.03 nM 6.3 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
GABA-A receptor; anion channel IC50 = 500.0 nM 6.3 In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... 2167977
GABA-A receptor; anion channel IC50 = 512.86 nM 6.29 Inhibition on Benzodiazepine receptor 9435905
Unchecked IC50 = 512.86 nM 6.29 Displacement of [3H]diazepam from benzodiazepine receptor in rat brain 18346822

Literature References

PubMed DOI Target Context # Activities
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
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
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