Compound Detail

CHEMBL604079

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CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL604079
Phase	Preclinical
Structure Type	MOL
InChI Key	MEESNWIPVLGWFL-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.6

MW (Da)

3.92

ALogP

HBA

HBD

85.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.09

Ki 1 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.09	7.3267	0.8	3
Papain CHEMBL4779	Ki	8.2	8.2	6.3	1
Plasmodium falciparum CHEMBL364	IC50	5.44	5.36	3600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.81	nM	9.09	Inhibition of Trypanosoma brucei recombinant rhodesain	23611656
Papain	Ki	=	6.3	nM	8.2	Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry	19913414
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Plasmodium falciparum recombinant falcipain-3 by microtiter plate ...	19913414
Unchecked	IC50	=	430.0	nM	6.37	Inhibition of Plasmodium falciparum recombinant falcipain-2 by microtiter plate ...	19913414
Plasmodium falciparum	IC50	=	3600.0	nM	5.44	Antimalarial activity against Plasmodium falciparum Dd2 infected in erythrocytes...	19913414
Plasmodium falciparum	IC50	=	5300.0	nM	5.28	Antimalarial activity against Plasmodium falciparum 3D7 infected in erythrocytes...	19913414

PubMed	DOI	Target Context	# Activities
19913414	10.1016/j.bmcl.2009.10.122	Plasmodium falciparum	2
19913414	10.1016/j.bmcl.2009.10.122	Unchecked	2
23611656	10.1021/jm301424d	Trypanosoma brucei brucei	2
19913414	10.1016/j.bmcl.2009.10.122	Papain	1
23611656	10.1021/jm301424d	Unchecked	1

Data from ChEMBL 36 via Core Engine