Compound Detail

CHEMBL4237990

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CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4237990
Phase	Preclinical
Structure Type	MOL
InChI Key	DXLLSNZJTDGBRA-VUOWKATKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.6

MW (Da)

1.66

ALogP

HBA

HBD

114.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	IC50	7.05	7.05	90.0	1
Cathepsin B CHEMBL4072	IC50	7.05	7.05	90.0	1
Rhodesain CHEMBL4188	IC50	6.96	6.96	110.0	1
Cruzipain CHEMBL3563	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	IC50	=	90.0	nM	7.05	Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate	30037754
Cathepsin B	IC50	=	90.0	nM	7.05	Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate	30037754
Rhodesain	IC50	=	110.0	nM	6.96	Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ...	30037754
Cruzipain	IC50	=	200.0	nM	6.7	Inhibition of Trypanosoma cruzi cruzain	30037754

PubMed	DOI	Target Context	# Activities
30037754	10.1016/j.bmc.2018.07.015	Cruzipain	3
30037754	10.1016/j.bmc.2018.07.015	Rhodesain	3
30037754	10.1016/j.bmc.2018.07.015	Cysteine protease falcipain-2	3
30037754	10.1016/j.bmc.2018.07.015	Procathepsin L	3
30037754	10.1016/j.bmc.2018.07.015	Cathepsin B	3

Data from ChEMBL 36 via Core Engine