Compound Detail

CHEMBL2326262

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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)Cc1ccc(N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326262
Phase	Preclinical
Structure Type	MOL
InChI Key	KVWGALLOHHTTDN-BQYZZHICSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

702.9

MW (Da)

3.49

ALogP

HBA

HBD

222.2

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.2	7.46	6.3	2
Proteasome Macropain subunit CHEMBL3492	IC50	7.0	7.0	100.0	1
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	6.2	6.2	630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.3	nM	8.2	Inhibition of trypsin-like activity of rabbit 26s proteasome beta 2 subunit asse...	23320547
Proteasome Macropain subunit	IC50	=	100.0	nM	7.0	Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cel...	23320547
Unchecked	IC50	=	190.0	nM	6.72	Inhibition of chymotrypsin-like activity of rabbit 26s proteasome beta 5 subunit...	23320547
Proteasome Macropain subunit MB1	IC50	=	630.0	nM	6.2	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