Compound Detail

CHEMBL4247075

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CCOC(=O)/C=C/[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4247075
Phase	Preclinical
Structure Type	MOL
InChI Key	GUDXYMNVGDWCBE-LVIRPZHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.6

MW (Da)

4.12

ALogP

HBA

HBD

114.0

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rhodesain CHEMBL4188	IC50	7.58	6.29	26.0	2
Procathepsin L CHEMBL3837	IC50	4.33	4.33	47000.0	1
Cathepsin B CHEMBL4072	IC50	4.28	4.28	52600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	IC50	=	26.0	nM	7.58	Inhibition of Trypanosoma brucei rhodesiense rhodesain	30282318
Rhodesain	IC50	=	10000.0	nM	5.0	Inhibition of Trypanosoma brucei rhodesiense rhodesain	30282318
Procathepsin L	IC50	=	47000.0	nM	4.33	Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate	30037754
Cathepsin B	IC50	=	52600.0	nM	4.28	Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate	30037754

PubMed	DOI	Target Context	# Activities
30037754	10.1016/j.bmc.2018.07.015	Procathepsin L	3
30037754	10.1016/j.bmc.2018.07.015	Cathepsin B	3
30037754	10.1016/j.bmc.2018.07.015	Rhodesain	2
30037754	10.1016/j.bmc.2018.07.015	Cysteine protease falcipain-2	2
30282318	10.1016/j.ejmech.2018.08.079	Rhodesain	2
30037754	10.1016/j.bmc.2018.07.015	Cruzipain	1

Data from ChEMBL 36 via Core Engine