Compound Detail

CHEMBL5272170

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Nc1nc(-c2cccc(OS(=O)(=O)c3cccs3)c2)nc2c1c(=O)oc1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5272170
Phase	Preclinical
Structure Type	MOL
InChI Key	FFWMEQBIYVETAG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.5

MW (Da)

3.81

ALogP

HBA

HBD

125.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CNE-2 CHEMBL4296409	IC50	5.37	5.37	4240.0	1
KB CHEMBL398	IC50	5.25	5.25	5620.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	5.13	5.13	7350.0	1
CAL-27 CHEMBL1075408	IC50	5.0	5.0	10120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CNE-2	IC50	=	4240.0	nM	5.37	Anticancer activity against human CNE-2 cells assessed as inhibition of cell gro...	28888820
KB	IC50	=	5620.0	nM	5.25	Anticancer activity against human KB cells assessed as inhibition of cell growth	28888820
Telomerase reverse transcriptase	IC50	=	7350.0	nM	5.13	Inhibition of telomerase activity in human CNE-2 cells	28888820
CAL-27	IC50	=	10120.0	nM	5.0	Anticancer activity against human CAL-27 cells assessed as inhibition of cell gr...	28888820

PubMed	DOI	Target Context	# Activities
28888820	10.1016/j.bmcl.2017.08.044	CNE-2	1
28888820	10.1016/j.bmcl.2017.08.044	KB	1
28888820	10.1016/j.bmcl.2017.08.044	CAL-27	1
28888820	10.1016/j.bmcl.2017.08.044	Telomerase reverse transcriptase	1

Data from ChEMBL 36 via Core Engine