Compound Detail

CHEMBL522449

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Cc1cc(C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522449
Phase	Preclinical
Structure Type	MOL
InChI Key	BBEXVPABISVKND-FSDPBTBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

581.7

MW (Da)

2.40

ALogP

HBA

HBD

155.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.17	7.71	6.7	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.82	7.465	15.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.7	nM	8.17	Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor...	19348473
NON-PROTEIN TARGET	IC50	=	15.0	nM	7.82	Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b...	19348473
Unchecked	IC50	=	56.0	nM	7.25	Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ...	19348473
NON-PROTEIN TARGET	IC50	=	77.0	nM	7.11	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