Compound Detail

CHEMBL103284

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CCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)C(=N)N)cc1.CS(=O)(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL103284
Phase	Preclinical
Structure Type	MOL
InChI Key	AQUOAGQPSXGTBG-UHFFFAOYSA-N
Parent Compound	CHEMBL1179874
Active Moiety	CHEMBL1179874

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.5

MW (Da)

5.40

ALogP

HBA

HBD

53.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.21

Ki 1 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 2 subunit alpha CHEMBL3399	IC50	6.21	6.21	620.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.62	5.62	2400.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	5.43	5.43	3694.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 2 subunit alpha	IC50	=	620.0	nM	6.21	In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) ...	9685245
NON-PROTEIN TARGET	IC50	=	2400.0	nM	5.62	In vitro inhibition of Calcium flux into brain synaptosomes	9685245
Glutamate NMDA receptor	Ki	=	3694.0	nM	5.43	Displacement of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor o...	9685245

PubMed	DOI	Target Context	# Activities
9685245	10.1021/jm980124a	Mus musculus	2
9685245	10.1021/jm980124a	Sodium channel protein type 2 subunit alpha	1
9685245	10.1021/jm980124a	NON-PROTEIN TARGET	1
9685245	10.1021/jm980124a	Glutamate NMDA receptor	1

Data from ChEMBL 36 via Core Engine