Compound Detail

CHEMBL349894

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O=S1(=O)C=Cc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL349894
Phase	Preclinical
Structure Type	MOL
InChI Key	FRJNKYGTHPUSJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

166.2

MW (Da)

1.44

ALogP

HBA

HBD

34.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	1
HCT-116 CHEMBL394	IC50	5.03	5.03	9330.0	1
MCF7 CHEMBL387	IC50	4.82	4.82	15190.0	1
HepG2 CHEMBL395	IC50	4.64	4.64	22870.0	1
MDA-MB-231 CHEMBL400	IC50	4.56	4.56	27650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4000.0	nM	5.4	In vitro inhibition of inducible vascular cell adhesion molecule-1 (VCAM-1) expr...	12639572
HCT-116	IC50	=	9330.0	nM	5.03	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31048139
MCF7	IC50	=	15190.0	nM	4.82	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31048139
HepG2	IC50	=	22870.0	nM	4.64	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31048139
MDA-MB-231	IC50	=	27650.0	nM	4.56	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	31048139

PubMed	DOI	Target Context	# Activities
12639572	10.1016/s0960-894x(02)01033-8	Unchecked	1
31048139	10.1016/j.ejmech.2019.04.024	MDA-MB-231	1
31048139	10.1016/j.ejmech.2019.04.024	HCT-116	1
31048139	10.1016/j.ejmech.2019.04.024	HepG2	1
31048139	10.1016/j.ejmech.2019.04.024	MCF7	1

Data from ChEMBL 36 via Core Engine