Compound Detail

CHEMBL5178262

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=c1oc2ccc(Br)cc2cc1S(=O)(=O)Cc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5178262
Phase	Preclinical
Structure Type	MOL
InChI Key	CXIHMUNUKCSHQP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.2

MW (Da)

3.67

ALogP

HBA

HBD

64.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.53	4.53	29300.0	1
HCT-116 CHEMBL394	IC50	4.53	4.53	29300.0	1
HepG2 CHEMBL395	IC50	4.53	4.53	29300.0	1
HeLa CHEMBL399	IC50	4.53	4.53	29300.0	1
NCI-H1299 CHEMBL612255	IC50	4.53	4.53	29300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	29300.0	nM	4.53	Cytotoxicity against human HeLa cells	35305462
HepG2	IC50	=	29300.0	nM	4.53	Cytotoxicity against human HepG2 cells	35305462
NCI-H1299	IC50	=	29300.0	nM	4.53	Cytotoxicity against human NCI-H1299 cells	35305462
HCT-116	IC50	=	29300.0	nM	4.53	Cytotoxicity against human HCT-116 cells	35305462
MCF7	IC50	=	29300.0	nM	4.53	Cytotoxicity against human MCF7 cells	35305462

PubMed	DOI	Target Context	# Activities
35305462	10.1016/j.ejmech.2022.114255	Unchecked	1
35305462	10.1016/j.ejmech.2022.114255	HeLa	1
35305462	10.1016/j.ejmech.2022.114255	HepG2	1
35305462	10.1016/j.ejmech.2022.114255	NCI-H1299	1
35305462	10.1016/j.ejmech.2022.114255	HCT-116	1
35305462	10.1016/j.ejmech.2022.114255	MCF7	1

Data from ChEMBL 36 via Core Engine