Compound Detail

CHEMBL498970

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CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)NC(=O)CCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498970
Phase	Preclinical
Structure Type	MOL
InChI Key	JJLWKDNIDQRNSQ-UYWNJUBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

806.0

MW (Da)

3.96

ALogP

HBA

HBD

189.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.54	6.68	29.0	3
HeLa CHEMBL399	IC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	29.0	nM	7.54	Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes	18801655
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of PGPH catalytic activity of 20S proteasome in human erythrocytes	18801655
Unchecked	IC50	=	2100.0	nM	5.68	Inhibition of trypsin-like activity of 20S proteasome in human erythrocytes	18801655
HeLa	IC50	=	9800.0	nM	5.01	Growth inhibition of human HeLa cells after 48 hrs by MTT assay	18801655

PubMed	DOI	Target Context	# Activities
18801655	10.1016/j.bmcl.2008.08.073	Proteasome Macropain subunit	7
18801655	10.1016/j.bmcl.2008.08.073	Proteasome Macropain subunit MB1	6
18801655	10.1016/j.bmcl.2008.08.073	Proteasome component C5	6
18801655	10.1016/j.bmcl.2008.08.073	Unchecked	3
18801655	10.1016/j.bmcl.2008.08.073	HeLa	1

Data from ChEMBL 36 via Core Engine