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Compound Detail

CHEMBL17603

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CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17603
Phase Preclinical
Structure Type MOL
InChI Key QILRYFCEXLFIDS-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.11
ALogP
6
HBA
1
HBD
50.2
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 C15H17NO2S3
MW 339.51
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

Ki 13 meas. best 8.8
EC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 EC50 9.15 9.15 0.7 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.8 8.8 1.6 3
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.8 7.8 16.0 3
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.7 7.7 20.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.7 7.7 20.0 3
Gamma-aminobutyric acid receptor subunit alpha-3/ beta-3/gamma-3
CHEMBL3885573
 Ki 7.7 7.7 20.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 5.26 5.26 5464.0 1

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 EC50 = 0.7 nM 9.15 Inverse agonist activity at GABAA alpha5beta3gamma2 in Homo sapiens (human) L(tk... -
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-5/beta-3/gamma-2 Ki = 1.6 nM 8.8 Binding affinity to GABAA alpha5beta3gamma2 (unknown origin) -
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-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-2/beta-3/gamma-2 Ki = 16.0 nM 7.8 Binding affinity to GABAA alpha2beta3gamma2 (unknown origin) -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 20.0 nM 7.7 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta... 11881985
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 20.0 nM 7.7 Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta... 11881985
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 20.0 nM 7.7 Binding affinity to human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamm... 12747794
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 20.0 nM 7.7 Binding affinity to human gamma-amino butyric-acid A receptor alpha-3-beta-3-gam... 12747794
Gamma-aminobutyric acid receptor subunit alpha-3/ beta-3/gamma-3 Ki = 20.0 nM 7.7 Binding affinity to GABAA alpha3beta3gamma3 (unknown origin) -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 20.0 nM 7.7 Binding affinity to GABA-Aalpha1beta3gamma2 (unknown origin) -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 5464.0 nM 5.26 Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as su... 27106707

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 4
- 10.1007/s00044-004-0014-x GABA-A receptor; alpha-5/beta-3/gamma-2 3
12747794 10.1021/jm020582q GABA-A receptor; alpha-5/beta-3/gamma-2 3
11881985 10.1021/jm010471b GABA-A receptor; alpha-5/beta-3/gamma-2 3
- 10.1007/s00044-004-0014-x Unchecked 3
12747794 10.1021/jm020582q Gamma-aminobutyric acid receptor subunit alpha-5 2
- 10.6019/CHEMBL5303304 Fibroblast 2
27106707 10.1016/j.bmcl.2016.04.021 Leucine-rich repeat serine/threonine-protein kinase 2 2
- 10.1007/s00044-004-0014-x GABA-A receptor; alpha-2/beta-3/gamma-2 2
- 10.1007/s00044-004-0014-x Gamma-aminobutyric acid receptor subunit alpha-3/ beta-3/gamma-3 2
- 10.1007/s00044-004-0014-x GABA-A receptor; alpha-1/beta-3/gamma-2 2
- 10.1007/s00044-004-0014-x Rattus norvegicus 2
12747794 10.1021/jm020582q GABA-A receptor; alpha-3/beta-3/gamma-2 2
12747794 10.1021/jm020582q GABA-A receptor; alpha-2/beta-3/gamma-2 2
12747794 10.1021/jm020582q GABA-A receptor; alpha-1/beta-3/gamma-2 2
11881985 10.1021/jm010471b GABA-A receptor; alpha-3/beta-3/gamma-2 2
11881985 10.1021/jm010471b GABA-A receptor; alpha-2/beta-3/gamma-2 2
11881985 10.1021/jm010471b GABA-A receptor; alpha-1/beta-3/gamma-2 2
15214791 10.1021/jm0407613 Rattus norvegicus 1
11881985 10.1021/jm010471b Gamma-aminobutyric acid receptor subunit alpha-5 1

Data from ChEMBL 36 via Core Engine