Compound Detail

CHEMBL1836559

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CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)c1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836559
Phase	Preclinical
Structure Type	MOL
InChI Key	IPLMZBHGWQTVKV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.9

MW (Da)

4.82

ALogP

HBA

HBD

57.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.72

Ki 2 meas. best 6.36

IC50 1 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanothione reductase CHEMBL1837	Ki	6.36	6.0	440.0	2
Trypanothione reductase CHEMBL1837	IC50	6.07	6.07	860.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	4.72	4.72	19000.0	1
MRC5 CHEMBL614181	EC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanothione reductase	Ki	=	440.0	nM	6.36	Competitive inhibition of recombinant trypanothione reductase from Trypanosoma b...	21851087
Trypanothione reductase	IC50	=	860.0	nM	6.07	Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei...	21851087
Trypanothione reductase	Ki	=	2270.0	nM	5.64	Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma br...	21851087
Trypanosoma brucei brucei	EC50	=	19000.0	nM	4.72	Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by...	21851087
MRC5	EC50	=	22000.0	nM	4.66	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