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Compound Detail

CHEMBL4455221

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C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455221
Phase Preclinical
Structure Type MOL
InChI Key HQCCRLRYTXVTRA-QWWZWVQMSA-N
4
Targets
9
Activities
3
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 6 meas. best 5.58
Ki 2 meas. best 5.8
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.8 5.795 1600.0 2
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 EC50 5.58 5.58 2600.0 2
Unchecked
CHEMBL612545
 EC50 4.78 4.775 16595.9 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 4.32 4.32 47863.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1600.0 nM 5.8 Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... 31117514
GABA-A receptor; anion channel Ki = 1621.81 nM 5.79 Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... 31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 = 2600.0 nM 5.58 Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... 31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 = 2630.27 nM 5.58 Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... 31117514
Unchecked EC50 = 16595.87 nM 4.78 Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... 31117514
Unchecked EC50 = 17000.0 nM 4.77 Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... 31117514
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 48000.0 nM 4.32 Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie... 31117514
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 47863.01 nM 4.32 Agonist activity at recombinant human GABA-A alpha1beta2gamma2S 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 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 Gamma-aminobutyric acid receptor subunit rho-1 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