Compound Detail

CHEMBL4171216

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c1cnc(Nc2ncnc3ccc(-c4ccnc(N5CCOCC5)n4)cc23)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4171216
Phase	Preclinical
Structure Type	MOL
InChI Key	GAOSROPPASDHQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

2.46

ALogP

HBA

HBD

101.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	EC50	4.82	4.82	15000.0	1
Leishmania major CHEMBL612879	EC50	4.59	4.59	25880.0	1

Parameter	Value	Units	Species
CL	71.3	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	EC50	=	15000.0	nM	4.82	Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass...	29049963
Leishmania major	EC50	=	25880.0	nM	4.59	Antiparasitic activity against Leishmania major amastigotes infected in mouse RA...	29049963

PubMed	DOI	Target Context	# Activities
29049963	10.1016/j.ejmech.2017.10.007	No relevant target	3
29049963	10.1016/j.ejmech.2017.10.007	Plasmodium falciparum	3
29049963	10.1016/j.ejmech.2017.10.007	Trypanosoma brucei brucei	2
29049963	10.1016/j.ejmech.2017.10.007	ADMET	2
29049963	10.1016/j.ejmech.2017.10.007	Trypanosoma cruzi	2
29049963	10.1016/j.ejmech.2017.10.007	Leishmania major	2
29049963	10.1016/j.ejmech.2017.10.007	Hepatocyte	1
29049963	10.1016/j.ejmech.2017.10.007	HepG2	1
29049963	10.1016/j.ejmech.2017.10.007	NIH3T3	1

Data from ChEMBL 36 via Core Engine