Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4442696

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H](C(=O)O)[C@@H]1CSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442696
Phase Preclinical
Structure Type MOL
InChI Key HQCCRLRYTXVTRA-DMTCNVIQSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
0.14
ALogP
4
HBA
2
HBD
75.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H10N2O2S
MW 174.22
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.49

Activity Summary

EC50 8 meas. best 5.8
Ki 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.54 6.535 290.0 2
Gamma-aminobutyric acid receptor subunit rho-1
CHEMBL3561
 EC50 5.8 5.8 1584.9 2
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 EC50 5.52 5.52 3000.0 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 5.01 5.01 9700.0 2
Unchecked
CHEMBL612545
 EC50 4.45 4.445 35481.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 290.0 nM 6.54 Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... 31117514
GABA-A receptor; anion channel Ki = 295.12 nM 6.53 Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... 31117514
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 1600.0 nM 5.8 Agonist activity at recombinant human GABA-A rho-1 receptor transiently expresse... 31117514
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 1584.89 nM 5.8 Agonist activity at recombinant human GABA-A rho-1 receptor transiently expresse... 31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 = 3000.0 nM 5.52 Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... 31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 = 3019.95 nM 5.52 Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... 31117514
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 9700.0 nM 5.01 Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie... 31117514
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 9772.37 nM 5.01 Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie... 31117514
Unchecked EC50 = 35481.34 nM 4.45 Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... 31117514
Unchecked EC50 = 36000.0 nM 4.44 Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... 31117514

Literature References

PubMed DOI Target Context # Activities
31117514 10.1021/acs.jmedchem.9b00026 Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 4
31117514 10.1021/acs.jmedchem.9b00026 Gamma-aminobutyric acid receptor subunit rho-1 3
31117514 10.1021/acs.jmedchem.9b00026 Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 3
31117514 10.1021/acs.jmedchem.9b00026 Unchecked 3
31117514 10.1021/acs.jmedchem.9b00026 GABA-A receptor; alpha-1/beta-2/gamma-2 3
31117514 10.1021/acs.jmedchem.9b00026 GABA-A receptor; anion channel 2
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent GABA transporter 1 2
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent GABA transporter 2 2
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent GABA transporter 3 2
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent betaine transporter 2

Data from ChEMBL 36 via Core Engine