Compound Detail

CHEMBL523014

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C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OCC=C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL523014
Phase	Preclinical
Structure Type	MOL
InChI Key	KUFXOFXRZHCCHT-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.9

MW (Da)

5.37

ALogP

HBA

HBD

44.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	5.07	5.07	8600.0	1
Leishmania amazonensis CHEMBL612877	IC50	5.03	5.03	9400.0	1
Vero CHEMBL391	IC50	4.98	4.98	10400.0	1
ADMET CHEMBL612558	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	8600.0	nM	5.07	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 in african green...	18798609
Leishmania amazonensis	IC50	=	9400.0	nM	5.03	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast...	19962891
Vero	IC50	=	10400.0	nM	4.98	Cytotoxicity against african green monkey Vero cells by MTT assay	18798609
ADMET	IC50	=	13000.0	nM	4.89	Toxicity against BALB/c mouse macrophage by MTT assay	19962891

PubMed	DOI	Target Context	# Activities
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	Unchecked	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