Compound Detail

CHEMBL4250264

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CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4250264
Phase	Preclinical
Structure Type	MOL
InChI Key	PQCJGLQDIOZNSL-FBKXZERKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

523.6

MW (Da)

2.24

ALogP

HBA

HBD

117.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin B CHEMBL4072	IC50	5.95	5.95	1130.0	1
Rhodesain CHEMBL4188	IC50	5.95	5.95	1130.0	1
Procathepsin L CHEMBL3837	IC50	5.61	5.61	2450.0	1
Cruzipain CHEMBL3563	IC50	5.43	5.43	3750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	IC50	=	1130.0	nM	5.95	Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ...	30037754
Cathepsin B	IC50	=	1130.0	nM	5.95	Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate	30037754
Procathepsin L	IC50	=	2450.0	nM	5.61	Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate	30037754
Cruzipain	IC50	=	3750.0	nM	5.43	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	Procathepsin L	3
30037754	10.1016/j.bmc.2018.07.015	Cathepsin B	3

Data from ChEMBL 36 via Core Engine