Compound Detail

CHEMBL4755475

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CCCCCC(=O)OCC1(C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4755475
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNWNJGLETZOGIH-GIVUUWQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

4.11

ALogP

HBA

HBD

63.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.37	7.295	43.2	2
Leishmania major CHEMBL612879	IC50	4.86	4.86	13880.0	1
Leishmania donovani CHEMBL367	IC50	4.64	4.615	22970.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	43.2	nM	7.37	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ...	32987134
Plasmodium falciparum	IC50	=	60.1	nM	7.22	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54...	32987134
Leishmania major	IC50	=	13880.0	nM	4.86	Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ...	32987134
Leishmania donovani	IC50	=	22970.0	nM	4.64	Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed...	32987134
Leishmania donovani	IC50	=	25480.0	nM	4.59	Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a...	32987134

PubMed	DOI	Target Context	# Activities
32987134	10.1016/j.bmcl.2020.127581	Unchecked	3
32987134	10.1016/j.bmcl.2020.127581	Plasmodium falciparum	2
32987134	10.1016/j.bmcl.2020.127581	Leishmania donovani	2
32987134	10.1016/j.bmcl.2020.127581	CHO	1
32987134	10.1016/j.bmcl.2020.127581	Leishmania major	1

Data from ChEMBL 36 via Core Engine