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Compound Detail

CHEMBL502159

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Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502159
Phase Preclinical
Structure Type MOL
InChI Key ZTLOBJCILUZKRV-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.80
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.56
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 C23H19NO2
MW 341.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.10

Activity Summary

Ki 5 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 Ki 8.7 8.7 2.0 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 8.14 8.14 7.3 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111327
 Ki 7.75 7.75 18.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL328
 Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 1.2 nM 8.92 Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expr... 18851913
Unchecked Ki = 2.0 nM 8.7 Displacement of [3H]flumazenil from GABAA in rat cortical tissue 18851913
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 7.3 nM 8.14 Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expr... 18851913
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 18.0 nM 7.75 Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expr... 18851913
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 31.0 nM 7.51 Displacement of [3H]flumazenil in rat GABAA alpha-3-beta-3-gamma-2 receptor expr... 18851913

Literature References

PubMed DOI Target Context # Activities
18851913 10.1016/j.bmcl.2008.09.092 Unchecked 3
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

Data from ChEMBL 36 via Core Engine