Compound Detail

CHEMBL543868

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Br.CCC(C)c1ccc(N2CCCN(c3ccc(C(C)CC)cc3)C2=N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL543868
Phase	Preclinical
Structure Type	MOL
InChI Key	TZVSKNORFVSVPD-UHFFFAOYSA-N
Parent Compound	CHEMBL282841
Active Moiety	CHEMBL282841

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.6

MW (Da)

6.37

ALogP

HBA

HBD

30.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.22

Ki 1 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 2 subunit alpha CHEMBL3399	IC50	7.22	7.22	60.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.41	6.41	390.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	4.45	4.45	35140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 2 subunit alpha	IC50	=	60.0	nM	7.22	In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) ...	9685245
NON-PROTEIN TARGET	IC50	=	390.0	nM	6.41	In vitro inhibition of Calcium flux into brain synaptosomes (Values are means of...	9685245
Glutamate NMDA receptor	Ki	=	35140.0	nM	4.45	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	4
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