Compound Detail

CHEMBL505437

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COC(=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	CHEMBL505437
Phase	Preclinical
Structure Type	MOL
InChI Key	BFYRGZZNXIUYSZ-BBDHWLHHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

594.7

MW (Da)

5.66

ALogP

HBA

HBD

115.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.93	7.7767	11.7	3

Parameter	Value	Units	Species
t1/2	-	-	Homo sapiens
t1/2	-	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	11.67	nM	7.93	Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium...	18550377
Plasmodium falciparum	IC50	=	14.98	nM	7.82	Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium...	18550377
Plasmodium falciparum	IC50	=	25.99	nM	7.58	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	8
18550377	10.1016/j.bmc.2008.05.017	Plasmodium berghei	5
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