Compound Detail

CHEMBL1836603

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CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836603
Phase	Preclinical
Structure Type	MOL
InChI Key	RZVYHDCYMAMDJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.9

MW (Da)

5.06

ALogP

HBA

HBD

18.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.14

Ki 2 meas. best 6.72

IC50 1 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanothione reductase CHEMBL1837	Ki	6.72	6.28	190.0	2
Trypanothione reductase CHEMBL1837	IC50	6.64	6.64	230.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	6.14	6.14	730.0	1
MRC5 CHEMBL614181	EC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanothione reductase	Ki	=	190.0	nM	6.72	Competitive inhibition of recombinant trypanothione reductase from Trypanosoma b...	21851087
Trypanothione reductase	IC50	=	230.0	nM	6.64	Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei...	21851087
Trypanosoma brucei brucei	EC50	=	730.0	nM	6.14	Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by...	21851087
Trypanothione reductase	Ki	=	1460.0	nM	5.84	Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma br...	21851087
MRC5	EC50	=	1900.0	nM	5.72	Cytotoxicity against human MRC5 cells by resazurin fluorescence-based viability ...	21851087

PubMed	DOI	Target Context	# Activities
21851087	10.1021/jm200312v	Trypanothione reductase	3
21851087	10.1021/jm200312v	Trypanosoma brucei brucei	1
21851087	10.1021/jm200312v	MRC5	1

Data from ChEMBL 36 via Core Engine