Compound Detail

CHEMBL5430546

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O=C1C(Cl)=CCCN1S(=O)(=O)c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5430546
Phase	Preclinical
Structure Type	MOL
InChI Key	YOLSLULCSOAQON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.8

MW (Da)

2.88

ALogP

HBA

HBD

54.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.17	6.17	669.0	1
MGC-803 CHEMBL3706566	IC50	5.77	5.77	1690.0	1
MCF7 CHEMBL387	IC50	5.75	5.75	1797.0	1
A549 CHEMBL392	IC50	5.43	5.43	3670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	669.0	nM	6.17	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36162214
MGC-803	IC50	=	1690.0	nM	5.77	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
MCF7	IC50	=	1797.0	nM	5.75	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36162214
A549	IC50	=	3670.0	nM	5.43	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36162214

PubMed	DOI	Target Context	# Activities
36162214	10.1016/j.ejmech.2022.114738	A549	1
36162214	10.1016/j.ejmech.2022.114738	HepG2	1
36162214	10.1016/j.ejmech.2022.114738	HeLa	1
36162214	10.1016/j.ejmech.2022.114738	MCF7	1
36162214	10.1016/j.ejmech.2022.114738	MGC-803	1
36162214	10.1016/j.ejmech.2022.114738	U-937	1

Data from ChEMBL 36 via Core Engine