Compound Detail

CHEMBL510548

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510548
Phase	Preclinical
Structure Type	MOL
InChI Key	XDIPEPBABHKXDO-CBPRZPMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.7

MW (Da)

3.83

ALogP

HBA

HBD

120.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.41	6.8825	38.7	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	=	38.7	nM	7.41	Antimalarial activity against chloroquine-resistant, mefloquine-sensitive Plasmo...	18550377
Plasmodium falciparum	IC50	=	153.31	nM	6.81	Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium...	18550377
Plasmodium falciparum	IC50	=	215.25	nM	6.67	Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium...	18550377
Plasmodium falciparum	IC50	=	227.7	nM	6.64	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	NON-PROTEIN TARGET	3
18550377	10.1016/j.bmc.2008.05.017	A498	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