Compound Detail

CHEMBL501647

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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501647
Phase	Preclinical
Structure Type	MOL
InChI Key	VKOUJWZHKUSCOW-QNPJKSDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

655.8

MW (Da)

7.13

ALogP

HBA

HBD

118.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.72	8.245	1.9	4

Parameter	Value	Units	Species
T1/2	0.3167	hr	Homo sapiens
T1/2	0.2667	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	1.89	nM	8.72	Antimalarial activity against chloroquine-resistant, mefloquine-sensitive Plasmo...	18550377
Plasmodium falciparum	IC50	=	5.02	nM	8.3	Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium...	18550377
Plasmodium falciparum	IC50	=	6.97	nM	8.16	Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium...	18550377
Plasmodium falciparum	IC50	=	15.75	nM	7.8	Antimalarial activity against mefloquine, chloroquine and quinine-resistant Plas...	18550377

PubMed	DOI	Target Context	# Activities
18550377	10.1016/j.bmc.2008.05.017	Plasmodium falciparum	9
18550377	10.1016/j.bmc.2008.05.017	Plasmodium berghei	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