Compound Detail

CHEMBL3352874

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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OCc2ccccc2)[C@@H]1C(C)C.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3352874
Phase	Preclinical
Structure Type	MOL
InChI Key	NJBCECYZBNDAAI-LFLNILOVSA-N
Parent Compound	CHEMBL3558765
Active Moiety	CHEMBL3558765

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.9

MW (Da)

4.19

ALogP

HBA

HBD

137.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Falcipain 2 CHEMBL5800	IC50	8.16	8.16	6.9	1
Plasmodium falciparum CHEMBL364	IC50	7.21	7.21	62.0	1
Unchecked CHEMBL612545	IC50	6.74	6.74	182.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Falcipain 2	IC50	=	6.86	nM	8.16	Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat...	25412465
Plasmodium falciparum	IC50	=	62.0	nM	7.21	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	25412465
Unchecked	IC50	=	182.0	nM	6.74	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	Falcipain 2	1
25412465	10.1021/jm501439w	Unchecked	1

Data from ChEMBL 36 via Core Engine