Compound Detail

CHEMBL4859206

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Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859206
Phase	Preclinical
Structure Type	MOL
InChI Key	BPZMTSRVPSGZIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

306.2

MW (Da)

4.13

ALogP

HBA

HBD

59.1

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H9F3N2O2
MW	306.24
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.39

Activity Summary

IC50 11 meas. best 8.04

EC50 1 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thioredoxin reductase 1, cytoplasmic CHEMBL1927	IC50	8.04	8.04	9.2	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	7.98	7.975	10.6	2
NADPH oxidase 4 CHEMBL1250375	IC50	7.97	7.97	10.7	2
Caco-2 CHEMBL614058	IC50	7.86	7.86	13.9	1
HepG2 CHEMBL395	IC50	7.83	7.83	14.9	1
MDA-MB-231 CHEMBL400	IC50	7.21	7.21	61.8	1
No relevant target CHEMBL2362975	EC50	7.2	7.2	63.0	1
WI-38 CHEMBL614391	IC50	6.45	6.45	352.3	1
No relevant target CHEMBL2362975	IC50	6.37	6.37	423.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thioredoxin reductase 1, cytoplasmic	IC50	=	9.21	nM	8.04	Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by col...	33901898
Thioredoxin reductase 1, cytoplasmic	IC50	=	9.226	nM	8.04	Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by col...	33901898
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	10.58	nM	7.98	Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay	33901898
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	10.59	nM	7.97	Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay	33901898
NADPH oxidase 4	IC50	=	10.71	nM	7.97	Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay ...	33901898
NADPH oxidase 4	IC50	=	10.72	nM	7.97	Inhibition of human NADPH oxidase 4 by quantitative sandwich enzyme immunoassay ...	33901898
Caco-2	IC50	=	13.9	nM	7.86	Anticancer activity against human Caco-2 cells assessed as reduction in cell via...	33901898
HepG2	IC50	=	14.9	nM	7.83	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	33901898
MDA-MB-231	IC50	=	61.8	nM	7.21	Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell...	33901898
No relevant target	EC50	=	63.0	nM	7.2	Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan...	33901898
WI-38	IC50	=	352.3	nM	6.45	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a...	33901898
No relevant target	IC50	=	423.0	nM	6.37	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	33901898

Literature References

PubMed	DOI	Target Context	# Activities
33901898	10.1016/j.ejmech.2021.113475	HepG2	6
33901898	10.1016/j.ejmech.2021.113475	MDA-MB-231	5
33901898	10.1016/j.ejmech.2021.113475	Caco-2	5
33901898	10.1016/j.ejmech.2021.113475	Unchecked	3
35390713	10.1016/j.ejmech.2022.114315	PC-12	3
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	Nuclear factor erythroid 2-related factor 2	2
33901898	10.1016/j.ejmech.2021.113475	Thioredoxin reductase 1, cytoplasmic	2
33901898	10.1016/j.ejmech.2021.113475	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
33901898	10.1016/j.ejmech.2021.113475	NADPH oxidase 4	2

Data from ChEMBL 36 via Core Engine