Compound Detail

CHEMBL4590466

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CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4590466
Phase	Preclinical
Structure Type	MOL
InChI Key	OCRYOIOCRYLNFJ-GSDHBNRESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.6

MW (Da)

3.78

ALogP

HBA

HBD

113.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calpain-2 catalytic subunit CHEMBL4143	IC50	8.22	8.22	6.0	1
Unchecked CHEMBL612545	IC50	8.1	8.03	8.0	2
Plasmodium falciparum CHEMBL364	IC50	7.21	7.21	62.0	1
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	6.86	6.86	139.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calpain-2 catalytic subunit	IC50	=	6.0	nM	8.22	Inhibition of recombinant porcine calpain 2 protease using BODIPY-FL casein as s...	30581047
Unchecked	IC50	=	8.0	nM	8.1	Inhibition of recombinant ovine lung calpain-1 protease using BODIPY-FL casein a...	30581047
Unchecked	IC50	=	11.0	nM	7.96	Inhibition of recombinant ovine lung calpain-2 protease using BODIPY-FL casein a...	30581047
Plasmodium falciparum	IC50	=	62.0	nM	7.21	Antiplasmodial activity against Plasmodium falciparum D10 cultured in human O+ e...	30581047
Proteasome Macropain subunit MB1	IC50	=	139.0	nM	6.86	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