Compound Detail

CHEMBL3358141

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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C(C)C.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358141
Phase	Preclinical
Structure Type	MOL
InChI Key	PCXSXQFEQQSLGX-ZKIFXGEKSA-N
Parent Compound	CHEMBL3558740
Active Moiety	CHEMBL3558740

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

605.8

MW (Da)

2.62

ALogP

HBA

HBD

137.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Falcipain 2 CHEMBL5800	IC50	8.02	8.02	9.5	1
Plasmodium falciparum CHEMBL364	IC50	7.78	7.28	16.6	2
Unchecked CHEMBL612545	IC50	6.88	6.88	131.0	1
ADMET CHEMBL612558	IC50	5.01	5.01	9650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Falcipain 2	IC50	=	9.52	nM	8.02	Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat...	25412465
Plasmodium falciparum	IC50	=	16.6	nM	7.78	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	25412465
Unchecked	IC50	=	131.0	nM	6.88	Inhibition of Plasmodium falciparum FP3 using Z-Phe-Arg-AMC as substrate incubat...	25412465
Plasmodium falciparum	IC50	=	165.0	nM	6.78	Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 in...	25412465
ADMET	IC50	=	9650.0	nM	5.01	Cytotoxicity against HEK298 cells assessed as cell viability by AlamarBlue assay	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