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Compound Detail

CHEMBL95746

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CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95746
Phase Preclinical
Structure Type MOL
InChI Key AOZALWRGTMILIK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
5.73
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.60
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 C20H17NOS2
MW 351.50
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.58

Activity Summary

Ki 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.3 9.3 0.5 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.64 8.64 2.3 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.35 8.35 4.5 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.5 nM 9.3 Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-g... 15125950
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 2.3 nM 8.64 Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... 15125950
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 4.5 nM 8.35 Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... 15125950
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 5.4 nM 8.27 Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... 15125950

Literature References

PubMed DOI Target Context # Activities
15125950 10.1016/j.bmcl.2004.03.054 GABA-A receptor; alpha-5/beta-3/gamma-2 2
15125950 10.1016/j.bmcl.2004.03.054 GABA-A receptor; alpha-1/beta-3/gamma-2 1
15125950 10.1016/j.bmcl.2004.03.054 GABA-A receptor; alpha-2/beta-3/gamma-2 1
15125950 10.1016/j.bmcl.2004.03.054 GABA-A receptor; alpha-3/beta-3/gamma-2 1
15125950 10.1016/j.bmcl.2004.03.054 Gamma-aminobutyric acid receptor subunit alpha-5 1

Data from ChEMBL 36 via Core Engine