Compound Detail

CHEMBL2326260

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326260
Phase	Preclinical
Structure Type	MOL
InChI Key	WFFGLCACXZWRGE-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 11 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.52	5.8367	30.0	3
Proteasome Macropain subunit CHEMBL3492	IC50	7.33	6.3825	47.0	4
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	5.55	5.3767	2800.0	3
Proteasome component C5 CHEMBL4208	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of trypsin-like activity of rabbit 26s proteasome beta 2 subunit asse...	23320547
Proteasome Macropain subunit	IC50	=	47.0	nM	7.33	Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cel...	23320547
Proteasome Macropain subunit	IC50	=	110.0	nM	6.96	Inhibition of trypsin-like activity of proteasome in human NCI-H929 cells after ...	23320547
Proteasome Macropain subunit	IC50	=	580.0	nM	6.24	Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after...	23320547
Proteasome Macropain subunit MB1	IC50	=	2800.0	nM	5.55	Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293...	23320547
Unchecked	IC50	=	3400.0	nM	5.47	Inhibition of chymotrypsin-like activity of rabbit 26s proteasome beta 5 subunit...	23320547
Proteasome Macropain subunit MB1	IC50	=	3600.0	nM	5.44	Inhibition of chymotrypsin-like activity of proteasome in human NCI-H929 cells a...	23320547
Proteasome Macropain subunit MB1	IC50	=	7200.0	nM	5.14	Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells ...	23320547
Proteasome Macropain subunit	IC50	=	10000.0	nM	5.0	Competitive inhibition of trypsin-like activity of proteasome beta 2 subunit in ...	23320547
Proteasome component C5	IC50	=	22000.0	nM	4.66	Inhibition of caspase-like activity of proteasome in human NCI-H929 cells at 200...	23320547
Unchecked	IC50	=	30000.0	nM	4.52	Inhibition of caspase-like activity of rabbit 26s proteasome beta 1 subunit asse...	23320547

PubMed	DOI	Target Context	# Activities
23320547	10.1021/jm3016987	Unchecked	6
23320547	10.1021/jm3016987	Proteasome Macropain subunit	5
23320547	10.1021/jm3016987	Proteasome Macropain subunit MB1	4
23320547	10.1021/jm3016987	Proteasome component C5	3

Data from ChEMBL 36 via Core Engine