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Compound Detail

CHEMBL17698

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CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17698
Phase Preclinical
Structure Type MOL
InChI Key ZZTJJGWSKYVZIG-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 -0.71

Activity Summary

Ki 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.77 8.77 1.7 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.6 7.6 25.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.58 7.58 26.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.35 7.35 45.0 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 = 1.7 nM 8.77 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 = 1.7 nM 8.77 Binding affinity to human GABA A alpha-5-beta-3-gamma-2 receptor, using a [3H]-R... 12747794
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 25.0 nM 7.6 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 = 25.0 nM 7.6 Binding affinity to human gamma-amino butyric-acid A receptor alpha-3-beta-3-gam... 12747794
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 26.0 nM 7.58 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 = 26.0 nM 7.58 Binding affinity to human gamma-amino butyric-acid A receptor alpha-2-beta-3-gam... 12747794
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 45.0 nM 7.35 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 = 45.0 nM 7.35 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