Compound Detail

CHEMBL4584988

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CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4584988
Phase	Preclinical
Structure Type	MOL
InChI Key	PZRIKWNOAQZQDI-XNTDXEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.6

MW (Da)

5.05

ALogP

HBA

HBD

78.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein disulfide-isomerase CHEMBL5422	IC50	5.87	5.87	1340.0	1
Unchecked CHEMBL612545	IC50	4.81	4.81	15500.0	1
U-87 MG CHEMBL614247	IC50	4.77	4.77	17000.0	1
A 172 CHEMBL614512	IC50	4.17	4.17	67300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein disulfide-isomerase	IC50	=	1340.0	nM	5.87	Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich...	30759340
Unchecked	IC50	=	15500.0	nM	4.81	Cytotoxicity against human NU04 cells assessed as inhibition of cell growth meas...	30759340
U-87 MG	IC50	=	17000.0	nM	4.77	Cytotoxicity against human U87MG cells assessed as inhibition of cell growth mea...	30759340
A 172	IC50	=	67300.0	nM	4.17	Cytotoxicity against human A172 cells assessed as inhibition of cell growth meas...	30759340

PubMed	DOI	Target Context	# Activities
30759340	10.1021/acs.jmedchem.8b01951	U-87 MG	2
30759340	10.1021/acs.jmedchem.8b01951	Protein disulfide-isomerase	1
30759340	10.1021/acs.jmedchem.8b01951	Unchecked	1
30759340	10.1021/acs.jmedchem.8b01951	A 172	1

Data from ChEMBL 36 via Core Engine