Compound Detail

CHEMBL33989

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COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL33989
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQABXXSHOAVMAW-CONSDPRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

594.1

MW (Da)

3.89

ALogP

HBA

HBD

100.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 8.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmepsin II CHEMBL4414	Ki	8.37	8.37	4.3	5
Unchecked CHEMBL612545	Ki	8.37	8.37	4.3	1
Cathepsin D CHEMBL2581	Ki	7.2	7.2	63.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmepsin II	Ki	=	4.3	nM	8.37	Binding affinity for Plasmodium falciparum plasmepsin-2.	12593654
Plasmepsin II	Ki	=	4.3	nM	8.37	In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci...	15189032
Plasmepsin II	Ki	=	4.3	nM	8.37	Inhibitory activity against plasmepsin-2	10212129
Unchecked	Ki	=	4.3	nM	8.37	Binding affinity against plasmepsin	10669559
Plasmepsin II	Ki	=	4.3	nM	8.37	Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa...	14695825
Plasmepsin II	Ki	=	4.3	nM	8.37	Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum	15974592
Cathepsin D	Ki	=	63.0	nM	7.2	In vitro binding affinity for human cathepsin D.	12593654
Cathepsin D	Ki	=	63.0	nM	7.2	In vitro inhibition of human liver cathepsin D.	15189032
Cathepsin D	Ki	=	63.0	nM	7.2	Compound was tested for the inhibitory activity against human liver cathepsin D	10212129
Cathepsin D	Ki	=	63.0	nM	7.2	Binding affinity against cathepsin D	10669559
Cathepsin D	Ki	=	63.0	nM	7.2	Inhibitory activity against human cathepsin D	14695825
Cathepsin D	Ki	=	63.0	nM	7.2	Inhibitory concentration against the human Cathepsin D	15974592

PubMed	DOI	Target Context	# Activities
12593654	10.1021/jm020951i	Plasmepsin II	1
12593654	10.1021/jm020951i	Cathepsin D	1
15189032	10.1021/jm031106i	Plasmepsin II	1
15189032	10.1021/jm031106i	Cathepsin D	1
10212129	10.1021/jm980641t	Cathepsin D	1
10212129	10.1021/jm980641t	Plasmepsin II	1
10212129	10.1021/jm980641t	No relevant target	1
10669559	10.1021/jm990412m	Unchecked	1
10669559	10.1021/jm990412m	Cathepsin D	1
10669559	10.1021/jm990412m	No relevant target	1
14695825	10.1021/jm030933g	Plasmepsin II	1
14695825	10.1021/jm030933g	Cathepsin D	1
15974592	10.1021/jm040884n	Plasmepsin II	1
15974592	10.1021/jm040884n	Cathepsin D	1

Data from ChEMBL 36 via Core Engine