Compound Detail

CHEMBL1784577

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Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784577
Phase	Preclinical
Structure Type	MOL
InChI Key	BWISZTGNXTUWEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.2

MW (Da)

3.47

ALogP

HBA

HBD

55.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.72

EC50 2 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase CHEMBL3486	IC50	6.72	6.72	190.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732	IC50	6.72	6.72	190.0	1
Unchecked CHEMBL612545	IC50	6.72	6.635	190.0	2
Plasmodium falciparum CHEMBL364	EC50	6.66	6.31	220.0	2
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383	IC50	4.43	4.43	37000.0	1

Parameter	Value	Units	Species
AUC	411577.01	ng.hr.mL-1	Rattus norvegicus
AUC	21113.52	ng.hr.mL-1	Mus musculus
AUC	17409.68	ng.hr.mL-1	Mus musculus
CL	5.0	mL.min-1.g-1	Homo sapiens
CL	6.0	mL.min-1.g-1	Mus musculus
CL	2.3	mL.min-1.kg-1	Rattus norvegicus
CL	1.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	33000.0	nM	Mus musculus
Cmax	34300.0	nM	Rattus norvegicus
Cmax	8500.0	nM	Mus musculus
Cmax	8200.0	nM	Mus musculus
F	100.0	%	Rattus norvegicus
T1/2	1.6	hr	Rattus norvegicus
T1/2	4.5	hr	Rattus norvegicus
T1/2	17.6	hr	Rattus norvegicus
Tmax	10.0	hr	Rattus norvegicus
Tmax	2.0	hr	Mus musculus
Tmax	3.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase	IC50	=	190.0	nM	6.72	Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehyd...	21517059
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	190.0	nM	6.72	Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw...	-
Unchecked	IC50	=	190.0	nM	6.72	Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli by DCIP ...	30703745
Plasmodium falciparum	EC50	=	220.0	nM	6.66	Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi...	21517059
Unchecked	IC50	=	280.0	nM	6.55	Inhibition of His6-tagged recombinant Plasmodium berghei dihydroorotate dehydrog...	21517059
Plasmodium falciparum	EC50	=	1100.0	nM	5.96	Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi...	21517059
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	37000.0	nM	4.43	Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia...	24801997

PubMed	DOI	Target Context	# Activities
21517059	10.1021/jm200265b	Rattus norvegicus	13
21517059	10.1021/jm200265b	NON-PROTEIN TARGET	6
21696174	10.1021/jm200592f	Mus musculus	6
21517059	10.1021/jm200265b	Mus musculus	5
30703745	10.1016/j.ejmech.2019.01.027	ADMET	3
24801997	10.1021/jm500481t	Dihydroorotate dehydrogenase (quinone), mitochondrial	3
30703745	10.1016/j.ejmech.2019.01.027	No relevant target	2
21517059	10.1021/jm200265b	Plasmodium falciparum	2
21517059	10.1021/jm200265b	Unchecked	2
21517059	10.1021/jm200265b	Plasma	2
21517059	10.1021/jm200265b	No relevant target	2
21696174	10.1021/jm200592f	Plasmodium falciparum	2
24801997	10.1021/jm500481t	Unchecked	2
21517059	10.1021/jm200265b	Dihydroorotate dehydrogenase	1
30703745	10.1016/j.ejmech.2019.01.027	Dihydroorotate dehydrogenase (quinone), mitochondrial	1
30703745	10.1016/j.ejmech.2019.01.027	Unchecked	1
21517059	10.1021/jm200265b	Dihydroorotate dehydrogenase (quinone), mitochondrial	1
21517059	10.1021/jm200265b	Liver	1
21517059	10.1021/jm200265b	Liver microsomes	1

Data from ChEMBL 36 via Core Engine