Compound Detail

CHEMBL5437297

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CS(=O)(=Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5437297
Phase	Preclinical
Structure Type	MOL
InChI Key	LVVOXHRRTKGYTA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

4.98

ALogP

HBA

HBD

45.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.7	5.7	2000.0	1
LNCaP C4-2 CHEMBL4296460	IC50	5.66	5.66	2180.0	1
PC-3 CHEMBL390	IC50	4.4	4.4	40000.0	1
HEK293 CHEMBL614818	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2000.0	nM	5.7	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	37659217
LNCaP C4-2	IC50	=	2180.0	nM	5.66	Anticancer activity against human LNCaP C4-2 cells assessed as cell growth inhib...	37659217
PC-3	IC50	=	40000.0	nM	4.4	Anticancer activity against human PC-3 cells assessed as cell growth inhibition ...	37659217
HEK293	IC50	=	40000.0	nM	4.4	Cytotoxicity against HEK293 cells assessed as cell growth inhibition measured af...	37659217

PubMed	DOI	Target Context	# Activities
37659217	10.1016/j.bmc.2023.117459	CWR22R	1
37659217	10.1016/j.bmc.2023.117459	LNCaP C4-2	1
37659217	10.1016/j.bmc.2023.117459	PC-3	1
37659217	10.1016/j.bmc.2023.117459	MCF7	1
37659217	10.1016/j.bmc.2023.117459	HEK293	1

Data from ChEMBL 36 via Core Engine