Compound Detail

CHEMBL509229

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CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC(C)(C)OO5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509229
Phase	Preclinical
Structure Type	MOL
InChI Key	VYHYIJYYLVDRQQ-BBDHWLHHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

593.8

MW (Da)

5.23

ALogP

HBA

HBD

118.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.94	7.6275	11.6	4

Parameter	Value	Units	Species
T1/2	1.0	hr	Homo sapiens
T1/2	1.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	11.55	nM	7.94	Antimalarial activity against chloroquine-resistant, mefloquine-sensitive Plasmo...	18550377
Plasmodium falciparum	IC50	=	18.14	nM	7.74	Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium...	18550377
Plasmodium falciparum	IC50	=	31.28	nM	7.5	Antimalarial activity against mefloquine, chloroquine and quinine-resistant Plas...	18550377
Plasmodium falciparum	IC50	=	46.87	nM	7.33	Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium...	18550377

PubMed	DOI	Target Context	# Activities
18550377	10.1016/j.bmc.2008.05.017	Plasmodium falciparum	8
18550377	10.1016/j.bmc.2008.05.017	NON-PROTEIN TARGET	3
18550377	10.1016/j.bmc.2008.05.017	Liver microsomes	1
18550377	10.1016/j.bmc.2008.05.017	ADMET	1

Data from ChEMBL 36 via Core Engine