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Compound Detail

CHEMBL318873

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CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318873
Phase Preclinical
Structure Type MOL
InChI Key OXUTXRZFYPFZEZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
4.00
ALogP
7
HBA
0
HBD
60.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4OS2
MW 370.50
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

Ki 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.0 9.0 1.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.8 7.8 16.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.7 7.7 20.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.42 7.42 38.0 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 = 1.0 nM 9.0 Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-g... 15125950
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 16.0 nM 7.8 Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... 15125950
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 20.0 nM 7.7 Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-a... 15125950
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 38.0 nM 7.42 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