Compound Detail

CHEMBL1836378

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CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836378
Phase	Preclinical
Structure Type	MOL
InChI Key	MKMVBGHBAXVMGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.9

MW (Da)

4.04

ALogP

HBA

HBD

22.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.36

IC50 1 meas. best 6.03

Ki 1 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanothione reductase CHEMBL1837	Ki	6.5	6.5	320.0	1
Trypanothione reductase CHEMBL1837	IC50	6.03	6.03	930.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	5.36	5.36	4400.0	1
MRC5 CHEMBL614181	EC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanothione reductase	Ki	=	320.0	nM	6.5	Competitive inhibition of recombinant trypanothione reductase from Trypanosoma b...	21851087
Trypanothione reductase	IC50	=	930.0	nM	6.03	Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei...	21851087
Trypanosoma brucei brucei	EC50	=	4400.0	nM	5.36	Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by...	21851087
MRC5	EC50	=	4600.0	nM	5.34	Cytotoxicity against human MRC5 cells by resazurin fluorescence-based viability ...	21851087

PubMed	DOI	Target Context	# Activities
21851087	10.1021/jm200312v	Trypanothione reductase	2
21851087	10.1021/jm200312v	Trypanosoma brucei brucei	1
21851087	10.1021/jm200312v	MRC5	1

Data from ChEMBL 36 via Core Engine