Compound Detail

CHEMBL4292745

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4292745
Phase	Preclinical
Structure Type	MOL
InChI Key	QJUOOZUXBMOSEY-YYFQZIEXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.5

MW (Da)

1.03

ALogP

HBA

HBD

110.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	7.8	7.8	15.9	1
RPMI-8226 CHEMBL614882	IC50	6.57	6.57	268.0	1
MDA-MB-231 CHEMBL400	IC50	6.51	6.51	312.0	1
MCF7 CHEMBL387	IC50	6.37	6.37	427.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit MB1	IC50	=	15.9	nM	7.8	Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc...	30165344
RPMI-8226	IC50	=	268.0	nM	6.57	Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay	30165344
MDA-MB-231	IC50	=	312.0	nM	6.51	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	30165344
MCF7	IC50	=	427.0	nM	6.37	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	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 MB1	1

Data from ChEMBL 36 via Core Engine