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Compound Detail

CHEMBL274281

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CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274281
Phase Preclinical
Structure Type MOL
InChI Key ZQLRNXSQXQGVBK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

306.5
MW (Da)
4.41
ALogP
4
HBA
1
HBD
45.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2OS2
MW 306.46
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.98

Activity Summary

Ki 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.8 8.8 1.6 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.92 7.92 12.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.8 7.8 16.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.8 7.8 16.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 6.81 6.78 156.0 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 = 1.6 nM 8.8 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 = 1.6 nM 8.8 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 = 12.0 nM 7.92 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 = 12.0 nM 7.92 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 = 16.0 nM 7.8 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta... 11881985
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 16.0 nM 7.8 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta... 11881985
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.0 nM 7.8 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 = 16.0 nM 7.8 Binding affinity to human gamma-amino butyric-acid A receptor alpha-3-beta-3-gam... 12747794
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 156.0 nM 6.81 Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ER... 27106707
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 177.0 nM 6.75 Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as su... 27106707

Literature References

PubMed DOI Target Context # Activities
27106707 10.1016/j.bmcl.2016.04.021 Leucine-rich repeat serine/threonine-protein kinase 2 2
11881985 10.1021/jm010471b GABA-A receptor; alpha-5/beta-3/gamma-2 1
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-5/beta-3/gamma-2 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