Compound Detail

CHEMBL509277

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COCC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509277
Phase	Preclinical
Structure Type	MOL
InChI Key	NGEHLQSIEQEWQN-PXSDZQOHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

627.7

MW (Da)

1.26

ALogP

HBA

HBD

164.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.72	7.55	19.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.62	6.78	24.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	19.0	nM	7.72	Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor...	19348473
NON-PROTEIN TARGET	IC50	=	24.0	nM	7.62	Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b...	19348473
Unchecked	IC50	=	42.0	nM	7.38	Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ...	19348473
NON-PROTEIN TARGET	IC50	=	1145.0	nM	5.94	Cytotoxicity against multidrug resistance transporter expressing doxorubicin res...	19348473

PubMed	DOI	Target Context	# Activities
19348473	10.1021/jm801329v	Unchecked	2
19348473	10.1021/jm801329v	NON-PROTEIN TARGET	2
19348473	10.1021/jm801329v	Mus musculus	1
19348473	10.1021/jm801329v	No relevant target	1

Data from ChEMBL 36 via Core Engine