Compound Detail

CHEMBL79325

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NC1=NC(CC(=O)O)CS1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79325
Phase	Preclinical
Structure Type	MOL
InChI Key	ANCWBXJZUCHVHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

160.2

MW (Da)

-0.11

ALogP

HBA

HBD

75.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C5H8N2O2S
MW	160.20
Aromatic Rings	0
Heavy Atoms	10
NP-Likeness	0.38

Activity Summary

EC50 12 meas. best 6.66

IC50 9 meas. best 6.3

Ki 2 meas. best 6.97

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	Ki	6.97	6.965	107.2	2
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 CHEMBL4523641	EC50	6.66	6.66	218.8	2
GABA-A receptor; anion channel CHEMBL1907607	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	EC50	5.96	5.96	1096.5	2
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 CHEMBL4523640	EC50	5.89	5.885	1300.0	2
GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172	EC50	5.75	5.74	1800.0	2
GABA-A receptor; anion channel CHEMBL1907607	EC50	5.47	5.47	3400.0	1
Gamma-aminobutyric acid receptor subunit rho-1 CHEMBL3561	EC50	5.19	5.19	6456.5	2
Sodium- and chloride-dependent GABA transporter 2 CHEMBL4535	IC50	5.1	4.6	7943.3	2
Rattus norvegicus CHEMBL376	EC50	4.55	4.55	28300.0	1
Sodium- and chloride-dependent betaine transporter CHEMBL3715	IC50	4.32	4.31	47400.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	Ki	=	107.15	nM	6.97	Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica...	31117514
GABA-A receptor; anion channel	Ki	=	110.0	nM	6.96	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	=	218.78	nM	6.66	Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie...	31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2	EC50	=	220.0	nM	6.66	Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie...	31117514
GABA-A receptor; anion channel	IC50	=	500.0	nM	6.3	Inhibition of [3H]-GABA binding to GABA-A receptor in rat cerebral cortex homoge...	-
Unchecked	EC50	=	1096.48	nM	5.96	Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie...	31117514
Unchecked	EC50	=	1100.0	nM	5.96	Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie...	31117514
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2	EC50	=	1300.0	nM	5.89	Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transie...	31117514
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2	EC50	=	1318.26	nM	5.88	Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transie...	31117514
GABA-A receptor; alpha-1/beta-2/gamma-2	EC50	=	1800.0	nM	5.75	Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie...	31117514
GABA-A receptor; alpha-1/beta-2/gamma-2	EC50	=	1862.09	nM	5.73	Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie...	31117514
GABA-A receptor; anion channel	EC50	=	3400.0	nM	5.47	Effective concentration for stimulation of [3H]diazepam binding to rat cortical ...	-
Gamma-aminobutyric acid receptor subunit rho-1	EC50	=	6500.0	nM	5.19	Agonist activity at recombinant human GABA-A rho-1 receptor transiently expresse...	31117514
Gamma-aminobutyric acid receptor subunit rho-1	EC50	=	6456.54	nM	5.19	Agonist activity at recombinant human GABA-A rho-1 receptor transiently expresse...	31117514
Sodium- and chloride-dependent GABA transporter 2	IC50	=	7943.28	nM	5.1	Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in ...	31117514
Rattus norvegicus	EC50	=	28300.0	nM	4.55	Tested for inhibition of CA1 population spike in rat hippocampal slice by electr...	-
Sodium- and chloride-dependent betaine transporter	IC50	=	47400.0	nM	4.32	Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in ...	31117514
Sodium- and chloride-dependent betaine transporter	IC50	=	50118.72	nM	4.3	Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in ...	31117514
Sodium- and chloride-dependent GABA transporter 2	IC50	=	79100.0	nM	4.1	Inhibition of human GAT2 expressed in Flp-In CHO cells assessed as reduction in ...	31117514

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)81035-0	GABA-A receptor; anion channel	3
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	Gamma-aminobutyric acid receptor subunit alpha-4/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	Sodium- and chloride-dependent GABA transporter 1	3
31117514	10.1021/acs.jmedchem.9b00026	Sodium- and chloride-dependent GABA transporter 2	3
31117514	10.1021/acs.jmedchem.9b00026	Sodium- and chloride-dependent GABA transporter 3	3
31117514	10.1021/acs.jmedchem.9b00026	Sodium- and chloride-dependent betaine transporter	3
31117514	10.1021/acs.jmedchem.9b00026	GABA-A receptor; anion channel	2
-	10.1016/S0960-894X(01)81035-0	Rattus norvegicus	1
31117514	10.1021/acs.jmedchem.9b00026	No relevant target	1

Data from ChEMBL 36 via Core Engine