Compound Detail

CHEMBL1946659

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O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nonc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946659
Phase	Preclinical
Structure Type	MOL
InChI Key	AMBZERWHSFYQLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.2

MW (Da)

3.25

ALogP

HBA

HBD

88.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383	IC50	7.18	7.18	66.0	1
Dihydrofolate reductase CHEMBL202	IC50	6.54	6.54	289.0	1
Jurkat CHEMBL397	IC50	4.22	4.22	59700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	66.0	nM	7.18	Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/mic...	22245049
Dihydrofolate reductase	IC50	=	289.0	nM	6.54	Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 ...	28235702
Jurkat	IC50	=	59700.0	nM	4.22	Antiproliferative activity against human Jurkat T cells assessed as DNA content ...	28235702

PubMed	DOI	Target Context	# Activities
28235702	10.1016/j.ejmech.2017.02.017	Jurkat	2
22245049	10.1016/j.ejmech.2011.12.038	Dihydroorotate dehydrogenase (quinone), mitochondrial	1
28235702	10.1016/j.ejmech.2017.02.017	Dihydrofolate reductase	1
28235702	10.1016/j.ejmech.2017.02.017	PBMC	1

Data from ChEMBL 36 via Core Engine