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Compound Detail

CHEMBL17547

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CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17547
Phase Preclinical
Structure Type MOL
InChI Key MZGKIGRVCYKVPS-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

333.5
MW (Da)
4.05
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.86
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 C17H19NO2S2
MW 333.48
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.56

Activity Summary

Ki 8 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 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.44 8.44 3.6 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.28 8.28 5.2 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.0 8.0 10.0 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 = 0.5 nM 9.3 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 = 0.5 nM 9.3 Binding affinity to human GABA A alpha-5-beta-3-gamma-2 receptor, using a [3H]-R... 12747794
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3.6 nM 8.44 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 = 3.6 nM 8.44 Binding affinity to human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamm... 12747794
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 5.2 nM 8.28 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 = 5.2 nM 8.28 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 = 10.0 nM 8.0 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 = 10.0 nM 8.0 Binding affinity to human gamma-amino butyric-acid A receptor alpha-3-beta-3-gam... 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