Compound Detail

CHEMBL4287467

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4287467
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJXWRUNOHLOIPK-KFGODFMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

1.98

ALogP

HBA

HBD

110.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	8.18	8.18	6.6	1
RPMI-8226 CHEMBL614882	IC50	6.57	6.57	272.0	1
MDA-MB-231 CHEMBL400	IC50	6.47	6.47	341.0	1
MCF7 CHEMBL387	IC50	6.28	6.28	523.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit MB1	IC50	=	6.6	nM	8.18	Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc...	30165344
RPMI-8226	IC50	=	272.0	nM	6.57	Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay	30165344
MDA-MB-231	IC50	=	341.0	nM	6.47	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	30165344
MCF7	IC50	=	523.0	nM	6.28	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