Compound Detail

CHEMBL2041119

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O=C1C(O)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2041119
Phase	Preclinical
Structure Type	MOL
InChI Key	UOTNKYKBDSSECZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

2.66

ALogP

HBA

HBD

60.9

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL4523950	IC50	6.15	6.15	711.0	1
Plasmodium falciparum CHEMBL364	IC50	5.41	5.41	3890.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	5.17	5.17	6800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	711.0	nM	6.15	Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 sec...	30776695
Plasmodium falciparum	IC50	=	3890.0	nM	5.41	Antiplasmodial activity against Plasmodium falciparum NF54 infected in human ery...	22781704
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	6800.0	nM	5.17	Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for...	30776695

PubMed	DOI	Target Context	# Activities
22781704	10.1016/j.ejmech.2012.06.046	Plasmodium falciparum	5
30776695	10.1016/j.ejmech.2019.02.018	Dihydroorotate dehydrogenase (quinone), mitochondrial	3
30776695	10.1016/j.ejmech.2019.02.018	Unchecked	1

Data from ChEMBL 36 via Core Engine