Compound Detail

CHEMBL554684

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Br.CCC(C)c1ccc(N2C(N)=NCC2c2ccc(C(C)C)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL554684
Phase	Preclinical
Structure Type	MOL
InChI Key	FWACONMGQDMPGA-UHFFFAOYSA-N
Parent Compound	CHEMBL1195507
Active Moiety	CHEMBL1195507

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.5

MW (Da)

5.20

ALogP

HBA

HBD

41.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.75

Ki 1 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 2 subunit alpha CHEMBL3399	IC50	5.75	5.75	1800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.46	5.46	3500.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	5.36	5.36	4410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 2 subunit alpha	IC50	=	1800.0	nM	5.75	In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) ...	9685245
NON-PROTEIN TARGET	IC50	=	3500.0	nM	5.46	In vitro inhibition of Calcium flux into brain synaptosomes	9685245
Glutamate NMDA receptor	Ki	=	4410.0	nM	5.36	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