Compound Detail

CHEMBL491637

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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)N)C(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491637
Phase	Preclinical
Structure Type	MOL
InChI Key	BOKUFWNKWILCQT-UMWMELAKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.5

MW (Da)

1.04

ALogP

HBA

HBD

136.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.47	6.0833	340.0	3
HeLa CHEMBL399	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	340.0	nM	6.47	Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes	18801655
Unchecked	IC50	=	450.0	nM	6.35	Inhibition of trypsin-like activity of 20S proteasome in human erythrocytes	18801655
HeLa	IC50	=	500.0	nM	6.3	Growth inhibition of human HeLa cells after 48 hrs by MTT assay	18801655
Unchecked	IC50	=	3700.0	nM	5.43	Inhibition of PGPH catalytic activity of 20S proteasome in human erythrocytes	18801655

PubMed	DOI	Target Context	# Activities
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