Compound Detail

CHEMBL1209497

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CCNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1209497
Phase	Preclinical
Structure Type	MOL
InChI Key	QWIMGFUQWCHOOH-SQKWSBCUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

717.9

MW (Da)

3.25

ALogP

HBA

HBD

152.3

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.66

Ki 1 meas. best 9.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmepsin II CHEMBL4414	Ki	9.17	9.17	0.7	1
Plasmodium falciparum CHEMBL364	EC50	6.66	6.3467	220.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmepsin II	Ki	=	0.68	nM	9.17	Inhibition of Plasmodium falciparum plasmepsin-2	20634066
Plasmodium falciparum	EC50	=	220.0	nM	6.66	Antiplasmodial activity against Plasmodium falciparum D6 infected in human eryth...	20634066
Plasmodium falciparum	EC50	=	220.0	nM	6.66	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 by ...	24631188
Plasmodium falciparum	EC50	=	1900.0	nM	5.72	Antimalarial activity against chloroquine, mefloquine and pyrimethamine-resistan...	24631188

PubMed	DOI	Target Context	# Activities
24631188	10.1016/j.bmcl.2014.02.051	Plasmodium falciparum	3
20634066	10.1016/j.bmcl.2010.06.099	Plasmepsin II	1
20634066	10.1016/j.bmcl.2010.06.099	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine