Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL17574

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17574
Phase Preclinical
Structure Type MOL
InChI Key IYEJMUDDGFBLEF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.69
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NOS2
MW 303.45
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.62

Activity Summary

Ki 8 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.24 8.24 5.8 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.51 7.51 31.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.48 7.48 33.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.78 6.78 165.0 2

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 = 5.8 nM 8.24 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta... 11881985
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 5.8 nM 8.24 Binding affinity to human GABA A alpha-5-beta-3-gamma-2 receptor, using a [3H]-R... 12747794
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 31.0 nM 7.51 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta... 11881985
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 31.0 nM 7.51 Binding affinity to human gamma-amino butyric-acid A receptor alpha-2-beta-3-gam... 12747794
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 33.0 nM 7.48 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta... 11881985
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 33.0 nM 7.48 Binding affinity to human gamma-amino butyric-acid A receptor alpha-3-beta-3-gam... 12747794
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 165.0 nM 6.78 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta... 11881985
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 165.0 nM 6.78 Binding affinity to human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamm... 12747794

Literature References

PubMed DOI Target Context # Activities
11881985 10.1021/jm010471b GABA-A receptor; alpha-5/beta-3/gamma-2 2
12747794 10.1021/jm020582q GABA-A receptor; alpha-5/beta-3/gamma-2 2
11881985 10.1021/jm010471b GABA-A receptor; alpha-1/beta-3/gamma-2 1
11881985 10.1021/jm010471b GABA-A receptor; alpha-2/beta-3/gamma-2 1
11881985 10.1021/jm010471b GABA-A receptor; alpha-3/beta-3/gamma-2 1
11881985 10.1021/jm010471b Gamma-aminobutyric acid receptor subunit alpha-5 1
12747794 10.1021/jm020582q GABA-A receptor; alpha-1/beta-3/gamma-2 1
12747794 10.1021/jm020582q GABA-A receptor; alpha-2/beta-3/gamma-2 1
12747794 10.1021/jm020582q GABA-A receptor; alpha-3/beta-3/gamma-2 1
12747794 10.1021/jm020582q Gamma-aminobutyric acid receptor subunit alpha-5 1

Data from ChEMBL 36 via Core Engine