Compound Detail

CHEMBL4464312

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COc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4464312
Phase	Preclinical
Structure Type	MOL
InChI Key	IBVHEVAIGMKFLS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

4.39

ALogP

HBA

HBD

59.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 10 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	EC50	6.52	5.9983	300.0	6
Trypanosoma brucei CHEMBL612849	EC50	6.1	6.1	800.0	1
Leishmania infantum CHEMBL612848	EC50	5.73	5.73	1880.0	1
Leishmania donovani CHEMBL367	EC50	5.47	5.47	3400.0	1
Leishmania major CHEMBL612879	EC50	5.17	5.17	6700.0	1

Parameter	Value	Units	Species
AUC	12500.83	ng.hr.mL-1	Mus musculus
AUC	12500.0	ng.hr.mL-1	Mus musculus
AUC	5280.58	ng.hr.mL-1	Mus musculus
AUC	5280.0	ng.hr.mL-1	Mus musculus
Cmax	1960.0	nM	Mus musculus
Cmax	1942.29	nM	Mus musculus
Cmax	4760.0	nM	Mus musculus
Cmax	4747.81	nM	Mus musculus
T1/2	46.9	hr	Mus musculus
T1/2	63.2	hr	Mus musculus
Tmax	1.0	hr	Mus musculus
Tmax	0.08	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	EC50	=	300.0	nM	6.52	Antitrypanosomal activity against intracellular amastigote stage of Trypanosoma ...	31542713
Trypanosoma cruzi	EC50	=	600.0	nM	6.22	Antitrypanosomal activity against intracellular amastigote stage of Trypanosoma ...	31542713
Trypanosoma cruzi	EC50	=	700.0	nM	6.16	Antitrypanosomal activity against intracellular amastigote stage of Trypanosoma ...	31542713
Trypanosoma brucei	EC50	=	800.0	nM	6.1	Antitrypanosomal activity against Trypanosoma brucei bloodstream form assessed a...	31542713
Trypanosoma cruzi	EC50	=	900.0	nM	6.05	Antitrypanosomal activity against intracellular amastigote stage of Trypanosoma ...	31542713
Trypanosoma cruzi	EC50	=	1200.0	nM	5.92	Antitrypanosomal activity against intracellular amastigote stage of Trypanosoma ...	31542713
Leishmania infantum	EC50	=	1880.0	nM	5.73	Antileishmanial activity against luciferase expressing intracellular amastigote ...	31542713
Leishmania donovani	EC50	=	3400.0	nM	5.47	Antileishmanial activity against promastigote form of Leishmania donovani assess...	31542713
Leishmania major	EC50	=	6700.0	nM	5.17	Antileishmanial activity against promastigote form of Leishmania major assessed ...	31542713
Trypanosoma cruzi	EC50	=	7500.0	nM	5.12	Antitrypanosomal activity against Trypanosoma cruzi strain Y trypomastigotes inf...	31542713

PubMed	DOI	Target Context	# Activities
31542713	10.1016/j.ejmech.2019.111676	ADMET	38
31542713	10.1016/j.ejmech.2019.111676	Leishmania infantum	12
31542713	10.1016/j.ejmech.2019.111676	Albumin	12
31542713	10.1016/j.ejmech.2019.111676	No relevant target	11
31542713	10.1016/j.ejmech.2019.111676	Leishmania donovani	8
31542713	10.1016/j.ejmech.2019.111676	Trypanosoma cruzi	6
31542713	10.1016/j.ejmech.2019.111676	Unchecked	6
31542713	10.1016/j.ejmech.2019.111676	Beta-casein	2
31542713	10.1016/j.ejmech.2019.111676	WI-38	2
31542713	10.1016/j.ejmech.2019.111676	Voltage-gated inwardly rectifying potassium channel KCNH2	1
31542713	10.1016/j.ejmech.2019.111676	Cytochrome P450 1A2	1
31542713	10.1016/j.ejmech.2019.111676	Cytochrome P450 2C9	1
31542713	10.1016/j.ejmech.2019.111676	Cytochrome P450 2C19	1
31542713	10.1016/j.ejmech.2019.111676	Cytochrome P450 2D6	1
31542713	10.1016/j.ejmech.2019.111676	Cytochrome P450 3A4	1
31542713	10.1016/j.ejmech.2019.111676	Trypanosoma brucei	1
31542713	10.1016/j.ejmech.2019.111676	Leishmania major	1
31542713	10.1016/j.ejmech.2019.111676	THP-1	1
31542713	10.1016/j.ejmech.2019.111676	A549	1
31542713	10.1016/j.ejmech.2019.111676	786-0	1

Data from ChEMBL 36 via Core Engine