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Compound Detail

CHEMBL54228

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COc1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54228
Phase Preclinical
Structure Type MOL
InChI Key VFPUCBWBLOQFPU-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

198.2
MW (Da)
2.68
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.65
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 C12H10N2O
MW 198.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.91 6.91 123.9 5
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 6.91 6.91 123.0 1
Unchecked
CHEMBL612545
 IC50 6.91 6.91 123.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 123.88 nM 6.91 Binding affinity for rat benzodiazepine receptor inverse agonist site 8667357
GABA-A receptor; anion channel IC50 = 124.0 nM 6.91 In vitro binding affinity at benzodiazepine receptor of rat cerebral cortical me... 1331452
GABA-A receptor; anion channel IC50 = 124.0 nM 6.91 In vitro inhibition of binding to the benzodiazepine receptor in rat cerebral co... 2842507
GABA-A receptor; anion channel IC50 = 123.88 nM 6.91 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
GABA-A receptor; anion channel IC50 = 123.03 nM 6.91 Inhibition on Benzodiazepine receptor 9435905
GABA-A receptor; anion channel IC50 = 124.0 nM 6.91 In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... 2167977
Unchecked IC50 = 123.03 nM 6.91 Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane 17964693
Unchecked IC50 = 123.03 nM 6.91 Displacement of [3H]diazepam from benzodiazepine receptor in rat brain 18346822

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
2842507 10.1021/jm00117a029 GABA-A receptor; anion channel 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
17964693 10.1016/j.ejmech.2007.09.004 Unchecked 1
18346822 10.1016/j.ejmech.2008.01.030 Unchecked 1

Data from ChEMBL 36 via Core Engine