Compound Detail

CHEMBL4438444

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438444
Phase	Preclinical
Structure Type	MOL
InChI Key	QMOMBQFKZYVOOI-IJBDPECFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.6

MW (Da)

5.18

ALogP

HBA

HBD

84.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.36

Ki 2 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rhodesain CHEMBL4188	Ki	8.26	8.26	5.5	1
Trypanosoma brucei brucei CHEMBL612851	EC50	6.36	6.31	440.0	2
Procathepsin L CHEMBL3837	Ki	6.34	6.34	453.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	Ki	=	5.54	nM	8.26	Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto...	31714776
Trypanosoma brucei brucei	EC50	=	440.0	nM	6.36	Antitrypanosomal activity against blood stage form of Trypanosoma brucei brucei ...	31714776
Procathepsin L	Ki	=	453.0	nM	6.34	Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Ar...	31714776
Trypanosoma brucei brucei	EC50	=	550.0	nM	6.26	Antitrypanosomal activity against blood stage form of Trypanosoma brucei brucei ...	31714776

PubMed	DOI	Target Context	# Activities
31714776	10.1021/acs.jmedchem.9b00908	Rhodesain	4
31714776	10.1021/acs.jmedchem.9b00908	Procathepsin L	3
31714776	10.1021/acs.jmedchem.9b00908	Trypanosoma brucei brucei	2

Data from ChEMBL 36 via Core Engine