Compound Detail

CHEMBL4846297

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Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1cn[nH]c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846297
Phase	Preclinical
Structure Type	MOL
InChI Key	IZRVHIVSVKMABU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

4.03

ALogP

HBA

HBD

86.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.5

EC50 2 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	8.92	7.405	1.2	2
Unchecked CHEMBL612545	IC50	7.5	6.77	32.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	1.2	nM	8.92	Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ...	33876936
Unchecked	IC50	=	32.0	nM	7.5	Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin...	33876936
Unchecked	IC50	=	34.0	nM	7.47	Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3...	33876936
Plasmodium falciparum	EC50	=	1300.0	nM	5.89	Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ...	33876936
Unchecked	IC50	=	4600.0	nM	5.34	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