Compound Detail

CHEMBL523881

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C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OCC=C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL523881
Phase	Preclinical
Structure Type	MOL
InChI Key	IQQSAZZOLPEYMC-SOFGYWHQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

4.45

ALogP

HBA

HBD

63.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania amazonensis CHEMBL612877	IC50	5.18	5.18	6600.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.87	4.87	13600.0	1
Vero CHEMBL391	IC50	4.13	4.13	73500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	6600.0	nM	5.18	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast...	19962891
Trypanosoma cruzi	IC50	=	13600.0	nM	4.87	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 in african green...	18798609
Vero	IC50	=	73500.0	nM	4.13	Cytotoxicity against african green monkey Vero cells by MTT assay	18798609

PubMed	DOI	Target Context	# Activities
18798609	10.1021/jm800812k	K562	1
18798609	10.1021/jm800812k	PC-3	1
18798609	10.1021/jm800812k	HT-29	1
18798609	10.1021/jm800812k	M14	1
18798609	10.1021/jm800812k	MCF7	1
18798609	10.1021/jm800812k	DU-145	1
18798609	10.1021/jm800812k	NCI-H460	1
18798609	10.1021/jm800812k	NIH3T3	1
18798609	10.1021/jm800812k	Trypanosoma cruzi	1
18798609	10.1021/jm800812k	Unchecked	1
18798609	10.1021/jm800812k	Vero	1
19962891	10.1016/j.bmcl.2009.11.033	ADMET	1
19962891	10.1016/j.bmcl.2009.11.033	Leishmania amazonensis	1

Data from ChEMBL 36 via Core Engine