Compound Detail

CHEMBL4544254

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N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4544254
Phase	Preclinical
Structure Type	MOL
InChI Key	SDMFBTDIGSJXGD-ROUUACIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

3.66

ALogP

HBA

HBD

64.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	Ki	6.8	6.8	158.5	1
Cruzipain CHEMBL3563	Ki	6.0	5.73	1000.0	2
Unchecked CHEMBL612545	Ki	5.77	5.77	1698.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	Ki	=	158.49	nM	6.8	Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcouma...	31561938
Cruzipain	Ki	=	1000.0	nM	6.0	Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin...	31561938
Unchecked	Ki	=	1700.0	nM	5.77	Covalent reversible inhibition of Leishmania cysteine protease B using Z-Phe-Arg...	32717373
Unchecked	Ki	=	1698.24	nM	5.77	Covalent reversible inhibition of Leishmania cysteine protease B using Z-Phe-Arg...	32717373
Cruzipain	Ki	=	3446.51	nM	5.46	Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-P...	31561938

PubMed	DOI	Target Context	# Activities
31561938	10.1016/j.bmc.2019.115083	Cruzipain	3
32717373	10.1016/j.bmcl.2020.127439	Unchecked	2
32717373	10.1016/j.bmcl.2020.127439	Cathepsin B	2
31561938	10.1016/j.bmc.2019.115083	Procathepsin L	1
31561938	10.1016/j.bmc.2019.115083	No relevant target	1
31561938	10.1016/j.bmc.2019.115083	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine