Compound Detail

CHEMBL4436812

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CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)cc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436812
Phase	Preclinical
Structure Type	MOL
InChI Key	GEULOUADNQVKSL-SNVPWJSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

4.57

ALogP

HBA

HBD

75.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.47

Ki 2 meas. best 10.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rhodesain CHEMBL4188	Ki	10.82	10.82	0.0	1
Procathepsin L CHEMBL3837	Ki	7.83	7.83	14.8	1
Trypanosoma brucei brucei CHEMBL612851	EC50	5.47	5.435	3400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	Ki	=	0.015	nM	10.82	Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto...	31714776
Procathepsin L	Ki	=	14.8	nM	7.83	Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Ar...	31714776
Trypanosoma brucei brucei	EC50	=	3400.0	nM	5.47	Antitrypanosomal activity against blood stage form of Trypanosoma brucei brucei ...	31714776
Trypanosoma brucei brucei	EC50	=	4000.0	nM	5.4	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