Compound Detail

CHEMBL4793350

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OC[C@H]1O[C@@H](n2cc(Cl)c3c(OCCOc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4793350
Phase	Preclinical
Structure Type	MOL
InChI Key	VXLHXWLNAOKCMR-NVQRDWNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.8

MW (Da)

1.15

ALogP

HBA

HBD

119.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	6.89	6.89	130.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	EC50	6.8	6.8	160.0	1
MRC5 CHEMBL614181	EC50	4.37	4.37	43200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	130.0	nM	6.89	Antitrypanosomal activity against Trypanosoma brucei brucei assessed as reductio...	31931339
Trypanosoma brucei rhodesiense	EC50	=	160.0	nM	6.8	Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as red...	31931339
MRC5	EC50	=	43200.0	nM	4.37	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	31931339

PubMed	DOI	Target Context	# Activities
31931339	10.1016/j.ejmech.2019.112018	Unchecked	2
31931339	10.1016/j.ejmech.2019.112018	Trypanosoma brucei brucei	1
31931339	10.1016/j.ejmech.2019.112018	Trypanosoma brucei rhodesiense	1
31931339	10.1016/j.ejmech.2019.112018	MRC5	1

Data from ChEMBL 36 via Core Engine