Compound Detail

CHEMBL545504

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CCC(C)c1ccc(N(C)C(=N)N(C)c2ccc(C(C)CC)cc2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL545504
Phase	Preclinical
Structure Type	MOL
InChI Key	JZCJANDEGBHNEQ-UHFFFAOYSA-N
Parent Compound	CHEMBL1194007
Active Moiety	CHEMBL1194007

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.5

MW (Da)

6.22

ALogP

HBA

HBD

30.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.0

Ki 1 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 2 subunit alpha CHEMBL3399	IC50	6.0	6.0	1000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.6	5.6	2500.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	5.48	5.48	3335.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 2 subunit alpha	IC50	=	1000.0	nM	6.0	In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) ...	9685245
NON-PROTEIN TARGET	IC50	=	2500.0	nM	5.6	In vitro inhibition of Calcium flux into brain synaptosomes (Values are means of...	9685245
Glutamate NMDA receptor	Ki	=	3335.0	nM	5.48	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