Compound Detail

CHEMBL3358137

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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358137
Phase	Preclinical
Structure Type	MOL
InChI Key	NWYUAYDYOBONNT-BGWFXLPBSA-N
Parent Compound	CHEMBL3558738
Active Moiety	CHEMBL3558738

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

612.8

MW (Da)

2.02

ALogP

HBA

HBD

148.7

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Falcipain 2 CHEMBL5800	IC50	5.22	5.22	6000.0	1
Plasmodium falciparum CHEMBL364	IC50	5.18	5.18	6600.0	1
Unchecked CHEMBL612545	IC50	4.34	4.34	46000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Falcipain 2	IC50	=	6000.0	nM	5.22	Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat...	25412465
Plasmodium falciparum	IC50	=	6600.0	nM	5.18	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	25412465
Unchecked	IC50	=	46000.0	nM	4.34	Inhibition of Plasmodium falciparum FP3 using Z-Phe-Arg-AMC as substrate incubat...	25412465

PubMed	DOI	Target Context	# Activities
25412465	10.1021/jm501439w	Plasmodium falciparum	2
25412465	10.1021/jm501439w	Unchecked	1
25412465	10.1021/jm501439w	Falcipain 2	1

Data from ChEMBL 36 via Core Engine