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Compound Detail

CHEMBL522061

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Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522061
Phase Preclinical
Structure Type MOL
InChI Key UHHVZGAPCPFAGJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
5.06
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18O3
MW 342.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.39

Activity Summary

Ki 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.22 9.22 0.6 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 9.1 9.1 0.8 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 8.62 8.62 2.4 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL328
 Ki 7.96 7.96 11.0 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111327
 Ki 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.6 nM 9.22 Displacement of [3H]flumazenil from GABAA in rat cortical tissue 18851913
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 0.8 nM 9.1 Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expr... 18851913
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 2.4 nM 8.62 Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expr... 18851913
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 11.0 nM 7.96 Displacement of [3H]flumazenil in rat GABAA alpha-3-beta-3-gamma-2 receptor expr... 18851913
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 19.0 nM 7.72 Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expr... 18851913

Literature References

PubMed DOI Target Context # Activities
18851913 10.1016/j.bmcl.2008.09.092 GABA A receptor alpha-5/beta-3/gamma-2 1
18851913 10.1016/j.bmcl.2008.09.092 Gamma-aminobutyric acid receptor subunit alpha-3 1
18851913 10.1016/j.bmcl.2008.09.092 GABA A receptor alpha-2/beta-2/gamma-2 1
18851913 10.1016/j.bmcl.2008.09.092 GABA-A receptor; alpha-1/beta-2/gamma-2 1
18851913 10.1016/j.bmcl.2008.09.092 Unchecked 1

Data from ChEMBL 36 via Core Engine