Compound Detail

CHEMBL3114105

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C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3114105
Phase	Preclinical
Structure Type	MOL
InChI Key	BURSBQLPMYQBJO-JAIQZWGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.8

MW (Da)

4.69

ALogP

HBA

HBD

50.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	5.68	5.64	2100.0	2
HepG2 CHEMBL395	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	2100.0	nM	5.68	Antitrypanosomal activity against trypomastigote forms of Trypanosoma cruzi Y in...	25147146
Trypanosoma cruzi	IC50	=	2500.0	nM	5.6	Trypanocidal activity against epimastigote forms of Trypanosoma cruzi Y assessed...	25147146
HepG2	IC50	=	100000.0	nM	4.0	Cytotoxicity against human HepG2 cells after 48 hrs by	25147146

PubMed	DOI	Target Context	# Activities
24835815	10.1016/j.ejmech.2014.04.042	Histone acetyltransferase p300	3
24835815	10.1016/j.ejmech.2014.04.042	U-937	3
24513187	10.1016/j.bmc.2014.01.022	Saccharomyces cerevisiae	2
25147146	10.1016/j.ejmech.2014.08.012	Trypanosoma cruzi	2
25147146	10.1016/j.ejmech.2014.08.012	Cruzipain	2
24835815	10.1016/j.ejmech.2014.04.042	Histone acetyltransferase KAT2B	1
25147146	10.1016/j.ejmech.2014.08.012	HepG2	1

Data from ChEMBL 36 via Core Engine