Compound Detail

CHEMBL4442543

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CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NC1(C#N)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4442543
Phase	Preclinical
Structure Type	MOL
InChI Key	CIHXWBMSCJPIFY-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

2.00

ALogP

HBA

HBD

82.0

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	Ki	7.7	7.7	19.9	2
Cruzipain CHEMBL3563	Ki	7.3	7.3	50.1	2
Unchecked CHEMBL612545	Ki	6.8	6.8	158.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	Ki	=	19.95	nM	7.7	Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcouma...	31561938
Procathepsin L	Ki	=	19.95	nM	7.7	Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as subs...	33038787
Cruzipain	Ki	=	50.12	nM	7.3	Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin...	31561938
Cruzipain	Ki	=	50.12	nM	7.3	Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-me...	33038787
Unchecked	Ki	=	158.49	nM	6.8	Inhibition of Leishmania mexicana CPB delta CTE mutant using Z-Phe-Arg-7-amido-4...	33038787

PubMed	DOI	Target Context	# Activities
31561938	10.1016/j.bmc.2019.115083	Cruzipain	1
31561938	10.1016/j.bmc.2019.115083	Procathepsin L	1
31561938	10.1016/j.bmc.2019.115083	Trypanosoma cruzi	1
33038787	10.1016/j.bmc.2020.115743	Unchecked	1
33038787	10.1016/j.bmc.2020.115743	Procathepsin L	1
33038787	10.1016/j.bmc.2020.115743	Cruzipain	1

Data from ChEMBL 36 via Core Engine