Compound Detail

CHEMBL2431485

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CCCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431485
Phase	Preclinical
Structure Type	MOL
InChI Key	LWXBBEGWANELEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

3.16

ALogP

HBA

HBD

58.2

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.57	5.565	2696.0	2
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	5.35	5.35	4422.0	1
Dihydroorotate dehydrogenase CHEMBL3486	IC50	5.24	5.24	5733.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	2696.0	nM	5.57	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	24073986
Plasmodium falciparum	IC50	=	2778.0	nM	5.56	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ...	24073986
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	4422.0	nM	5.35	Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in...	24073986
Dihydroorotate dehydrogenase	IC50	=	5733.0	nM	5.24	Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escher...	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