Compound Detail

CHEMBL450192

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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)NCCN(C)C)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL450192
Phase	Preclinical
Structure Type	MOL
InChI Key	HQRKGXIOGJQPQN-UXXCAZHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.9

MW (Da)

5.17

ALogP

HBA

HBD

121.9

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.14	8.03	7.2	3

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

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	7.16	nM	8.14	Antimalarial activity against mefloquine, chloroquine and quinine-resistant Plas...	18550377
Plasmodium falciparum	IC50	=	9.79	nM	8.01	Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium...	18550377
Plasmodium falciparum	IC50	=	11.6	nM	7.94	Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium...	18550377

PubMed	DOI	Target Context	# Activities
18550377	10.1016/j.bmc.2008.05.017	Plasmodium berghei	26
18550377	10.1016/j.bmc.2008.05.017	Plasmodium falciparum	9
18550377	10.1016/j.bmc.2008.05.017	NON-PROTEIN TARGET	3
18550377	10.1016/j.bmc.2008.05.017	ADMET	1
18550377	10.1016/j.bmc.2008.05.017	Liver microsomes	1

Data from ChEMBL 36 via Core Engine