Compound Detail

CHEMBL4863410

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Cc1cc(C(C)NC(=O)c2[nH]cc(-c3n[nH]c4nc(C(F)(F)F)ccc34)c2C)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863410
Phase	Preclinical
Structure Type	MOL
InChI Key	YNOKBZQUIDJFKW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

4.07

ALogP

HBA

HBD

112.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

EC50 2 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.64	6.3533	23.0	3
Plasmodium falciparum CHEMBL364	EC50	7.62	6.445	24.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	23.0	nM	7.64	Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin...	33876936
Plasmodium falciparum	EC50	=	24.0	nM	7.62	Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ...	33876936
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3...	33876936
Plasmodium falciparum	EC50	=	5400.0	nM	5.27	Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ...	33876936
Unchecked	IC50	=	32000.0	nM	4.5	Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3...	33876936

PubMed	DOI	Target Context	# Activities
33876936	10.1021/acs.jmedchem.1c00173	Unchecked	3
33876936	10.1021/acs.jmedchem.1c00173	Plasmodium falciparum	2
33876936	10.1021/acs.jmedchem.1c00173	Dihydroorotate dehydrogenase (quinone), mitochondrial	1

Data from ChEMBL 36 via Core Engine