Compound Detail

CHEMBL1784576

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n2ncnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784576
Phase	Preclinical
Structure Type	MOL
InChI Key	OIKAFCNSMKUYRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.2

MW (Da)

4.21

ALogP

HBA

HBD

55.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.27

EC50 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase CHEMBL3486	IC50	6.27	6.27	540.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732	IC50	6.27	6.27	540.0	1
Unchecked CHEMBL612545	IC50	6.26	6.26	550.0	1
Plasmodium falciparum CHEMBL364	EC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase	IC50	=	540.0	nM	6.27	Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehyd...	21517059
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	540.0	nM	6.27	Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw...	-
Unchecked	IC50	=	550.0	nM	6.26	Inhibition of His6-tagged recombinant Plasmodium berghei dihydroorotate dehydrog...	21517059
Plasmodium falciparum	EC50	=	2300.0	nM	5.64	Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi...	21517059

PubMed	DOI	Target Context	# Activities
21517059	10.1021/jm200265b	Plasmodium falciparum	1
21517059	10.1021/jm200265b	Dihydroorotate dehydrogenase (quinone), mitochondrial	1
21517059	10.1021/jm200265b	Unchecked	1
21517059	10.1021/jm200265b	Dihydroorotate dehydrogenase	1

Data from ChEMBL 36 via Core Engine