Compound Detail

CHEMBL4531762

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4531762
Phase	Preclinical
Structure Type	MOL
InChI Key	TZHJBNKSJNBSRM-UFYCRDLUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

1.53

ALogP

HBA

HBD

133.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.4	7.2	40.0	2
Calpain-2 catalytic subunit CHEMBL4143	IC50	6.8	6.8	160.0	1
Plasmodium falciparum CHEMBL364	IC50	6.67	6.67	213.0	1
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	6.57	6.57	269.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	40.0	nM	7.4	Inhibition of recombinant ovine lung calpain-1 protease using BODIPY-FL casein a...	30581047
Unchecked	IC50	=	99.0	nM	7.0	Inhibition of recombinant ovine lung calpain-2 protease using BODIPY-FL casein a...	30581047
Calpain-2 catalytic subunit	IC50	=	160.0	nM	6.8	Inhibition of recombinant porcine calpain 2 protease using BODIPY-FL casein as s...	30581047
Plasmodium falciparum	IC50	=	213.0	nM	6.67	Antiplasmodial activity against Plasmodium falciparum D10 cultured in human O+ e...	30581047
Proteasome Macropain subunit MB1	IC50	=	269.0	nM	6.57	Inhibition of chymotrypsin like activity of 26S proteasome beta 5 subunit (unkno...	30581047

PubMed	DOI	Target Context	# Activities
30581047	10.1016/j.bmc.2018.12.022	Unchecked	4
30581047	10.1016/j.bmc.2018.12.022	Proteasome Macropain subunit MB1	2
30581047	10.1016/j.bmc.2018.12.022	Calpain-2 catalytic subunit	1
30581047	10.1016/j.bmc.2018.12.022	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine