Compound Detail

CHEMBL594719

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL594719
Phase	Preclinical
Structure Type	MOL
InChI Key	SENKHALBSUKUMS-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

3.87

ALogP

HBA

HBD

85.7

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.22

Ki 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.22	7.8967	0.1	3
Papain CHEMBL4779	Ki	8.0	8.0	10.0	1
Plasmodium falciparum CHEMBL364	IC50	5.68	5.61	2100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.06	nM	10.22	Inhibition of Trypanosoma brucei recombinant rhodesain	23611656
Papain	Ki	=	10.0	nM	8.0	Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry	19913414
Unchecked	IC50	=	110.0	nM	6.96	Inhibition of Plasmodium falciparum recombinant falcipain-3 by microtiter plate ...	19913414
Unchecked	IC50	=	310.0	nM	6.51	Inhibition of Plasmodium falciparum recombinant falcipain-2 by microtiter plate ...	19913414
Plasmodium falciparum	IC50	=	2100.0	nM	5.68	Antimalarial activity against Plasmodium falciparum Dd2 infected in erythrocytes...	19913414
Plasmodium falciparum	IC50	=	2900.0	nM	5.54	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