Compound Detail

CHEMBL4860884

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Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C#N)[nH]n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4860884
Phase	Preclinical
Structure Type	MOL
InChI Key	VOZGBQOWDIVFIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.4

MW (Da)

3.41

ALogP

HBA

HBD

110.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.08

EC50 2 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.77	6.49	17.0	2
Unchecked CHEMBL612545	IC50	7.08	6.09	83.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	17.0	nM	7.77	Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ...	33876936
Unchecked	IC50	=	83.0	nM	7.08	Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin...	33876936
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3...	33876936
Plasmodium falciparum	EC50	=	6100.0	nM	5.21	Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ...	33876936
Unchecked	IC50	=	54000.0	nM	4.27	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