Compound Detail

CHEMBL4229013

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Nc1nc2cc(-c3ccccc3)cc(-c3cccc(C(=O)O)c3)c2c(=O)n1CC1CCCO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4229013
Phase	Preclinical
Structure Type	MOL
InChI Key	YZGHWKNHLHTVCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

4.19

ALogP

HBA

HBD

107.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmepsin II CHEMBL4414	IC50	6.3	6.3	500.0	1
Plasmepsin I CHEMBL4687	IC50	6.0	6.0	1000.0	1
Plasmepsin 4 CHEMBL3988607	IC50	5.82	5.82	1500.0	1
Cathepsin D CHEMBL2581	IC50	4.01	4.01	98000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmepsin II	IC50	=	500.0	nM	6.3	Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le...	29636223
Plasmepsin I	IC50	=	1000.0	nM	6.0	Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le...	29636223
Plasmepsin 4	IC50	=	1500.0	nM	5.82	Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le...	29636223
Cathepsin D	IC50	=	98000.0	nM	4.01	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 I	1
29636223	10.1016/j.bmc.2018.04.012	Cathepsin D	1
29636223	10.1016/j.bmc.2018.04.012	Plasmepsin 4	1
29636223	10.1016/j.bmc.2018.04.012	Plasmepsin II	1

Data from ChEMBL 36 via Core Engine