Compound Detail

CHEMBL3358135

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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)N[C@@H](C)C(=O)Nc1nccs1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358135
Phase	Preclinical
Structure Type	MOL
InChI Key	MXSIOOOMPCEYRL-AZBKUTRJSA-N
Parent Compound	CHEMBL3558739
Active Moiety	CHEMBL3558739

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

621.9

MW (Da)

2.30

ALogP

HBA

HBD

161.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.96	5.96	1100.0	1
Falcipain 2 CHEMBL5800	IC50	5.6	5.6	2500.0	1
Unchecked CHEMBL612545	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	1100.0	nM	5.96	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	25412465
Falcipain 2	IC50	=	2500.0	nM	5.6	Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat...	25412465
Unchecked	IC50	=	34000.0	nM	4.47	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