Compound Detail

CHEMBL254938

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CCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254938
Phase	Preclinical
Structure Type	MOL
InChI Key	JYWZNEBKZPMNJS-BURFVFRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.6

MW (Da)

6.09

ALogP

HBA

HBD

46.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	5.06	5.06	8800.0	1
Leishmania amazonensis CHEMBL612877	IC50	4.94	4.94	11600.0	1
Leishmania donovani CHEMBL367	IC50	4.88	4.88	13300.0	1
Leishmania braziliensis CHEMBL612878	IC50	4.88	4.88	13300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	8800.0	nM	5.06	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen epimastigotes after...	18024033
Leishmania amazonensis	IC50	=	11600.0	nM	4.94	Antileishmanial activity against Leishmania amazonensis IFLA/BR/67 promastigotes...	18024033
Leishmania braziliensis	IC50	=	13300.0	nM	4.88	Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 promas...	18024033
Leishmania donovani	IC50	=	13300.0	nM	4.88	Antileishmanial activity against Leishmania donovani MHOM/BR/74/PP75 promastigot...	18024033

PubMed	DOI	Target Context	# Activities
18024033	10.1016/j.bmcl.2007.10.102	Leishmania amazonensis	1
18024033	10.1016/j.bmcl.2007.10.102	Leishmania braziliensis	1
18024033	10.1016/j.bmcl.2007.10.102	Leishmania donovani	1
18024033	10.1016/j.bmcl.2007.10.102	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine