Compound Detail

CHEMBL4876222

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Cc1nc(-c2ccc(C(F)(F)F)cc2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876222
Phase	Preclinical
Structure Type	MOL
InChI Key	GDEFEQAMMSBUGM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.2

MW (Da)

3.06

ALogP

HBA

HBD

38.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.73

EC50 1 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.73	7.73	18.6	1
HepG2 CHEMBL395	IC50	7.33	7.33	46.6	1
WI-38 CHEMBL614391	IC50	7.2	7.2	62.9	1
No relevant target CHEMBL2362975	EC50	6.75	6.75	177.0	1
No relevant target CHEMBL2362975	IC50	5.72	5.72	1896.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	18.6	nM	7.73	Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell...	33901898
HepG2	IC50	=	46.6	nM	7.33	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	33901898
WI-38	IC50	=	62.9	nM	7.2	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a...	33901898
No relevant target	EC50	=	177.0	nM	6.75	Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan...	33901898
No relevant target	IC50	=	1896.0	nM	5.72	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