Compound Detail

CHEMBL4289394

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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)OCC1CCCCC1)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4289394
Phase	Preclinical
Structure Type	MOL
InChI Key	XVMFFGXCRBUBDN-RKFFNLMFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.6

MW (Da)

2.98

ALogP

HBA

HBD

110.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	7.73	7.73	18.7	1
RPMI-8226 CHEMBL614882	IC50	6.52	6.52	303.0	1
MDA-MB-231 CHEMBL400	IC50	5.49	5.49	3217.0	1
MCF7 CHEMBL387	IC50	5.34	5.34	4617.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit MB1	IC50	=	18.7	nM	7.73	Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc...	30165344
RPMI-8226	IC50	=	303.0	nM	6.52	Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay	30165344
MDA-MB-231	IC50	=	3217.0	nM	5.49	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	30165344
MCF7	IC50	=	4617.0	nM	5.34	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