Compound Detail

CHEMBL4519899

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4519899
Phase	Preclinical
Structure Type	MOL
InChI Key	RLXBGXKBAJCDFA-ICQXYBJGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

652.8

MW (Da)

4.64

ALogP

HBA

HBD

165.7

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	8.52	8.405	3.0	2
Proteasome Macropain subunit CHEMBL3492	IC50	7.35	7.285	45.0	2
Proteasome component C5 CHEMBL4208	IC50	6.8	6.8	160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit MB1	IC50	=	3.0	nM	8.52	Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in...	27438186
Proteasome Macropain subunit MB1	IC50	=	5.1	nM	8.29	Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human ...	27438186
Proteasome Macropain subunit	IC50	=	45.0	nM	7.35	Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human ...	27438186
Proteasome Macropain subunit	IC50	=	60.0	nM	7.22	Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in...	27438186
Proteasome component C5	IC50	=	160.0	nM	6.8	Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human ...	27438186

PubMed	DOI	Target Context	# Activities
27438186	10.1021/acs.jmedchem.6b00705	Proteasome Macropain subunit MB1	4
27438186	10.1021/acs.jmedchem.6b00705	Proteasome Macropain subunit	4
27438186	10.1021/acs.jmedchem.6b00705	Proteasome component C5	4
27438186	10.1021/acs.jmedchem.6b00705	Unchecked	1

Data from ChEMBL 36 via Core Engine