Compound Detail

CHEMBL4225298

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CCCCCCCCc1cc(CCC(=O)O)c2c(=O)n(CC3CCCO3)c(N)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4225298
Phase	Preclinical
Structure Type	MOL
InChI Key	WPOCDUBRCAGMKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.6

MW (Da)

4.08

ALogP

HBA

HBD

107.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmepsin I CHEMBL4687	IC50	7.7	7.7	20.0	1
Plasmepsin II CHEMBL4414	IC50	7.66	7.66	22.0	1
Plasmepsin 4 CHEMBL3988607	IC50	6.96	6.96	110.0	1
Cathepsin D CHEMBL2581	IC50	6.37	6.37	430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmepsin I	IC50	=	20.0	nM	7.7	Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le...	29636223
Plasmepsin II	IC50	=	22.0	nM	7.66	Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le...	29636223
Plasmepsin 4	IC50	=	110.0	nM	6.96	Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le...	29636223
Cathepsin D	IC50	=	430.0	nM	6.37	Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA...	29636223

PubMed	DOI	Target Context	# Activities
29636223	10.1016/j.bmc.2018.04.012	Plasmepsin 4	1
29636223	10.1016/j.bmc.2018.04.012	Plasmepsin II	1
29636223	10.1016/j.bmc.2018.04.012	Plasmepsin I	1
29636223	10.1016/j.bmc.2018.04.012	Cathepsin D	1

Data from ChEMBL 36 via Core Engine