Compound Detail

CHEMBL4850245

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FC(F)(F)c1ccc(-c2noc(-c3ccccn3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850245
Phase	Preclinical
Structure Type	MOL
InChI Key	KXSKYMLKWJNUOO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.2

MW (Da)

3.82

ALogP

HBA

HBD

51.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.86

EC50 1 meas. best 6.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.86	7.86	13.9	1
HepG2 CHEMBL395	IC50	7.41	7.41	38.8	1
WI-38 CHEMBL614391	IC50	6.97	6.97	107.9	1
No relevant target CHEMBL2362975	EC50	6.53	6.53	297.0	1
No relevant target CHEMBL2362975	IC50	5.46	5.46	3442.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	13.9	nM	7.86	Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell...	33901898
HepG2	IC50	=	38.8	nM	7.41	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	33901898
WI-38	IC50	=	107.9	nM	6.97	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a...	33901898
No relevant target	EC50	=	297.0	nM	6.53	Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan...	33901898
No relevant target	IC50	=	3442.0	nM	5.46	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	33901898

PubMed	DOI	Target Context	# Activities
33901898	10.1016/j.ejmech.2021.113475	No relevant target	2
33901898	10.1016/j.ejmech.2021.113475	WI-38	2
33901898	10.1016/j.ejmech.2021.113475	ADMET	2
33901898	10.1016/j.ejmech.2021.113475	HepG2	1
33901898	10.1016/j.ejmech.2021.113475	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine