Compound Detail

CHEMBL2030298

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Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2030298
Phase	Preclinical
Structure Type	MOL
InChI Key	TUDVNUUXVQXITI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

396.4

MW (Da)

5.46

ALogP

HBA

HBD

55.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H15F3N2O2
MW	396.37
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-0.69

Activity Summary

IC50 14 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.85	7.57	14.0	5
Plasmodium falciparum CHEMBL364	IC50	7.32	7.0867	48.0	9

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	69300.0	ng.hr.mL-1	Rattus norvegicus
CL	1.78	mL.min-1.kg-1	Homo sapiens
CL	4.605	mL.min-1.kg-1	Rattus norvegicus
Cmax	9334.71	nM	Rattus norvegicus
T1/2	1.612	hr	Homo sapiens
T1/2	9.9	hr	Rattus norvegicus
Tmax	7.0	hr	Rattus norvegicus
Vd	3.971	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	14.0	nM	7.85	Inhibition of Plasmodium falciparum NDH2 expressed in HEK293 cells by spectropho...	26791529
Unchecked	IC50	=	15.0	nM	7.82	Inhibition of Plasmodium falciparum recombinant NDH2 expressed in Escherichia co...	22364417
Unchecked	IC50	=	15.0	nM	7.82	Inhibition of Plasmodium falciparum cytochrome b-c1 complex using decylubiquinol...	22364417
Unchecked	IC50	=	15.0	nM	7.82	Inhibition of Plasmodium falciparum cytochrome bc1 expressed in HEK293 cells by ...	26791529
Plasmodium falciparum	IC50	=	48.0	nM	7.32	Antimalarial activity against drug resistant Plasmodium falciparum W2 infected i...	-
Plasmodium falciparum	IC50	=	50.0	nM	7.3	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2	22364417
Plasmodium falciparum	IC50	=	54.0	nM	7.27	Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 inf...	22364417
Plasmodium falciparum	IC50	=	54.0	nM	7.27	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	-
Plasmodium falciparum	IC50	=	54.0	nM	7.27	Antimalarial activity against Plasmodium falciparum 3D7	26791529
Plasmodium falciparum	IC50	=	54.0	nM	7.27	Antimalarial activity against Plasmodium falciparum 3D7	35033884
Plasmodium falciparum	IC50	=	156.0	nM	6.81	Antimalarial activity against drug resistant Plasmodium falciparum TM90C2B infec...	-
Plasmodium falciparum	IC50	=	156.0	nM	6.81	Antimalarial activity against atovaquone-resistant Plasmodium falciparum TM90C2B	26791529
Unchecked	IC50	=	290.0	nM	6.54	Mtb cytochrome bd inhibition assay: The Mtb cytochrome bd inhibition assay descr...	-
Plasmodium falciparum	IC50	=	344.0	nM	6.46	Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B...	22364417

Literature References

PubMed	DOI	Target Context	# Activities
22364417	10.1021/jm201184h	Rattus norvegicus	6
22364417	10.1021/jm201184h	Plasmodium berghei	5
22364417	10.1021/jm201184h	Plasmodium falciparum	3
22364417	10.1021/jm201184h	Liver microsomes	3
-	10.1039/C5MD00062A	Plasmodium falciparum	3
22364417	10.1021/jm201184h	Unchecked	2
-	10.1039/C5MD00062A	No relevant target	2
26791529	10.1021/acs.jmedchem.5b01485	Unchecked	2
26791529	10.1021/acs.jmedchem.5b01485	Plasmodium falciparum	2
26791529	10.1021/acs.jmedchem.5b01485	Plasmodium yoelii	2
22364417	10.1021/jm201184h	HepG2	1
-	10.1039/C5MD00062A	Hepatocyte	1
-	10.1039/C5MD00062A	Liver microsome	1
35033884	10.1016/j.bmc.2022.116614	No relevant target	1
35033884	10.1016/j.bmc.2022.116614	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine