Compound Detail

CHEMBL474842

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Cc1cc(Nc2cccc(C(F)(F)F)c2)n2ncnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474842
Phase	Preclinical
Structure Type	MOL
InChI Key	BJOICLLDCYRFSM-UHFFFAOYSA-N

DSM-73

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.2

MW (Da)

3.20

ALogP

HBA

HBD

55.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.85

EC50 1 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase CHEMBL3486	IC50	4.85	4.85	14000.0	1
Plasmodium falciparum CHEMBL364	EC50	4.72	4.72	19000.0	1
Plasmodium berghei CHEMBL612653	IC50	4.26	4.26	55000.0	1

Parameter	Value	Units	Species
CL	29.0	mL.min-1.g-1	Homo sapiens
T1/2	1.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase	IC50	=	14000.0	nM	4.85	Inhibition of Plasmodium falciparum DHODH	19296651
Plasmodium falciparum	EC50	=	19000.0	nM	4.72	Antiplasmodial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine up...	19296651
Plasmodium berghei	IC50	=	55000.0	nM	4.26	Inhibition of Plasmodium berghei ANKA DHODH	19296651

PubMed	DOI	Target Context	# Activities
19296651	10.1021/jm801343r	Liver microsomes	2
19296651	10.1021/jm801343r	Plasmodium berghei	1
19296651	10.1021/jm801343r	Dihydroorotate dehydrogenase (quinone), mitochondrial	1
19296651	10.1021/jm801343r	Plasmodium falciparum	1
19296651	10.1021/jm801343r	Dihydroorotate dehydrogenase	1

Data from ChEMBL 36 via Core Engine