Compound Detail

CHEMBL2326263

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326263
Phase	Preclinical
Structure Type	MOL
InChI Key	WSEGMLXUXUYHSE-BZNPCLEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

688.9

MW (Da)

3.31

ALogP

HBA

HBD

209.1

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.35	6.87	45.0	2
Proteasome Macropain subunit CHEMBL3492	IC50	6.43	6.43	370.0	1
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	5.62	5.62	2400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	45.0	nM	7.35	Inhibition of trypsin-like activity of rabbit 26s proteasome beta 2 subunit asse...	23320547
Proteasome Macropain subunit	IC50	=	370.0	nM	6.43	Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cel...	23320547
Unchecked	IC50	=	410.0	nM	6.39	Inhibition of chymotrypsin-like activity of rabbit 26s proteasome beta 5 subunit...	23320547
Proteasome Macropain subunit MB1	IC50	=	2400.0	nM	5.62	Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293...	23320547

PubMed	DOI	Target Context	# Activities
23320547	10.1021/jm3016987	Unchecked	5
23320547	10.1021/jm3016987	Proteasome Macropain subunit MB1	1
23320547	10.1021/jm3016987	Proteasome Macropain subunit	1

Data from ChEMBL 36 via Core Engine