Compound Detail

CHEMBL4282576

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CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4282576
Phase	Preclinical
Structure Type	MOL
InChI Key	MLXHCYJPYIYWBF-KLSDWBHSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

3.16

ALogP

HBA

HBD

120.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	8.11	8.11	7.7	1
Proteasome Macropain subunit CHEMBL3492	IC50	6.12	6.12	759.0	1
RPMI-8226 CHEMBL614882	IC50	5.77	5.77	1706.0	1
MDA-MB-231 CHEMBL400	IC50	5.54	5.54	2859.0	1
MCF7 CHEMBL387	IC50	5.46	5.46	3452.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit MB1	IC50	=	7.7	nM	8.11	Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc...	30165344
Proteasome Macropain subunit	IC50	=	759.0	nM	6.12	Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc...	30165344
RPMI-8226	IC50	=	1706.0	nM	5.77	Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay	30165344
MDA-MB-231	IC50	=	2859.0	nM	5.54	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	30165344
MCF7	IC50	=	3452.0	nM	5.46	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	30165344

PubMed	DOI	Target Context	# Activities
30165344	10.1016/j.ejmech.2018.08.052	Proteasome Macropain subunit MB1	2
30165344	10.1016/j.ejmech.2018.08.052	MCF7	1
30165344	10.1016/j.ejmech.2018.08.052	MDA-MB-231	1
30165344	10.1016/j.ejmech.2018.08.052	RPMI-8226	1
30165344	10.1016/j.ejmech.2018.08.052	Proteasome Macropain subunit	1

Data from ChEMBL 36 via Core Engine