Compound Detail

CHEMBL3358132

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358132
Phase	Preclinical
Structure Type	MOL
InChI Key	WZIXJSRDMHBKBB-KRVSLDENSA-N
Parent Compound	CHEMBL3558728
Active Moiety	CHEMBL3558728

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.9

MW (Da)

2.91

ALogP

HBA

HBD

148.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.38	6.325	421.0	2
Falcipain 2 CHEMBL5800	IC50	4.98	4.98	10500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	421.0	nM	6.38	Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 in...	25412465
Plasmodium falciparum	IC50	=	540.0	nM	6.27	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	25412465
Falcipain 2	IC50	=	10500.0	nM	4.98	Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat...	25412465

PubMed	DOI	Target Context	# Activities
25412465	10.1021/jm501439w	Unchecked	4
25412465	10.1021/jm501439w	Plasmodium falciparum	3
25412465	10.1021/jm501439w	Falcipain 2	1
25412465	10.1021/jm501439w	ADMET	1
25412465	10.1021/jm501439w	Procathepsin L	1

Data from ChEMBL 36 via Core Engine