Compound Detail

CHEMBL3589003

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589003
Phase	Preclinical
Structure Type	MOL
InChI Key	FWTXKFKWESMCHS-AETVFEKWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

5.62

ALogP

HBA

HBD

89.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	4.9	4.9	12500.0	1
ADMET CHEMBL612558	IC50	4.78	4.78	16800.0	1
Plasmodium falciparum CHEMBL364	IC50	4.68	4.68	21000.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.64	4.64	22800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	12500.0	nM	4.9	Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre...	26063305
ADMET	IC50	=	16800.0	nM	4.78	Cytotoxicity against human WI38 cells by MTT assay	26063305
Plasmodium falciparum	IC50	=	21000.0	nM	4.68	Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ...	26063305
Trypanosoma cruzi	IC50	=	22800.0	nM	4.64	Antiparasitic activity against Trypanosoma cruzi strain CL Brener epimastigotes ...	26072173

PubMed	DOI	Target Context	# Activities
26063305	10.1016/j.ejmech.2015.05.044	ADMET	3
26063305	10.1016/j.ejmech.2015.05.044	Trypanosoma brucei brucei	3
26063305	10.1016/j.ejmech.2015.05.044	Plasmodium falciparum	3
26072173	10.1016/j.bmc.2015.05.035	Trypanosoma cruzi	2

Data from ChEMBL 36 via Core Engine