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Compound Detail

CHEMBL17466

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CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17466
Phase Preclinical
Structure Type MOL
InChI Key ASUXILMTDDVWPD-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

322.5
MW (Da)
3.38
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.85
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 C15H18N2O2S2
MW 322.46
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

Ki 10 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.54 8.54 2.9 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.68 7.68 21.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.62 7.62 24.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.51 7.51 31.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 6.62 6.455 240.0 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 = 2.9 nM 8.54 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 = 2.9 nM 8.54 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 = 21.0 nM 7.68 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 = 21.0 nM 7.68 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 = 24.0 nM 7.62 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 = 24.0 nM 7.62 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 = 31.0 nM 7.51 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 = 31.0 nM 7.51 Binding affinity to human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamm... 12747794
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 240.0 nM 6.62 Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as su... 27106707
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 515.0 nM 6.29 Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ER... 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