Compound Detail

CHEMBL4173041

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c1cc(-c2ccc3ncnc(Nc4nncs4)c3c2)cc(N2CCOCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4173041
Phase	Preclinical
Structure Type	MOL
InChI Key	MIFVKHTVGUKROZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

3.73

ALogP

HBA

HBD

76.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	6.03	6.03	940.0	1
Trypanosoma cruzi CHEMBL368	EC50	4.83	4.83	14700.0	1
Leishmania major CHEMBL612879	EC50	4.59	4.59	25610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	940.0	nM	6.03	Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre...	29049963
Trypanosoma cruzi	EC50	=	14700.0	nM	4.83	Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass...	29049963
Leishmania major	EC50	=	25610.0	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	Plasmodium falciparum	3
29049963	10.1016/j.ejmech.2017.10.007	Trypanosoma brucei brucei	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	No relevant target	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