Compound Detail

CHEMBL2431513

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CCOC(=O)C1=C(Nc2ccc3c(c2)CCCC3)SCC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431513
Phase	Preclinical
Structure Type	MOL
InChI Key	PQXKOABPJMOKON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

3.07

ALogP

HBA

HBD

55.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase CHEMBL3486	IC50	7.04	7.04	92.0	1
Plasmodium falciparum CHEMBL364	IC50	6.77	6.635	169.0	2
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	4.92	4.92	11982.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase	IC50	=	92.0	nM	7.04	Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escher...	24073986
Plasmodium falciparum	IC50	=	169.0	nM	6.77	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	24073986
Plasmodium falciparum	IC50	=	315.0	nM	6.5	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ...	24073986
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	11982.0	nM	4.92	Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in...	24073986

PubMed	DOI	Target Context	# Activities
24073986	10.1021/jm400938g	Plasmodium falciparum	2
24073986	10.1021/jm400938g	Dihydroorotate dehydrogenase (quinone), mitochondrial	1
24073986	10.1021/jm400938g	Dihydroorotate dehydrogenase	1

Data from ChEMBL 36 via Core Engine