Compound Detail

CHEMBL5273140

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FC(F)(F)c1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5[nH]4)CC3)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5273140
Phase	Preclinical
Structure Type	MOL
InChI Key	FUQSXIQIHGWZKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.5

MW (Da)

4.75

ALogP

HBA

HBD

82.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.92	7.0467	12.0	6
Plasmodium berghei CHEMBL612653	IC50	6.31	6.31	490.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.2	6.2	630.0	2
CHO CHEMBL613853	IC50	5.71	5.71	1960.0	1

Parameter	Value	Units	Species
AUC	710.72	ng.hr.mL-1	Mus musculus
AUC	365.27	ng.hr.mL-1	Mus musculus
AUC	10873.12	ng.hr.mL-1	Mus musculus
CL	71.7	mL.min-1.kg-1	Mus musculus
Cmax	0.3	mg kg-1	Mus musculus
Cmax	1500.0	nM	Mus musculus
F	15.6	%	Mus musculus
F	93.3	%	Mus musculus
T1/2	1.1	hr	Mus musculus
T1/2	4.2	hr	Mus musculus
T1/2	10.2	hr	Mus musculus
Tmax	0.7	hr	Mus musculus
Tmax	1.7	hr	Mus musculus
Vd	26.6	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	12.0	nM	7.92	Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54...	36507890
Plasmodium falciparum	IC50	=	12.0	nM	7.92	Antiplasmodial activity against Plasmodium falciparum NF54 infected in human ery...	38628794
Plasmodium falciparum	IC50	=	40.0	nM	7.4	Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 inc...	36507890
Plasmodium falciparum	IC50	=	40.0	nM	7.4	Antiplasmodial activity against Plasmodium falciparum K1 infected in human eryth...	38628794
Plasmodium berghei	IC50	=	490.0	nM	6.31	Antiplasmodial activity against liver stage Plasmodium berghei ANKA sporozoites ...	36507890
Plasmodium berghei	IC50	=	490.0	nM	6.31	Antiplasmodial activity against liver stage sporozoite Plasmodium berghei infect...	38628794
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	630.0	nM	6.2	Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay	36507890
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	630.0	nM	6.2	Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch...	38628794
Plasmodium falciparum	IC50	=	1520.0	nM	5.82	Antiplasmodial activity against early stage (I to III) Plasmodium falciparum inc...	36507890
Plasmodium falciparum	IC50	=	1520.0	nM	5.82	Antiplasmodial activity against immature stage gametocytes Plasmodium falciparum...	38628794
CHO	IC50	=	1960.0	nM	5.71	Cytotoxicity against CHO cells measured after 48 hrs by MTT assay	36507890

PubMed	DOI	Target Context	# Activities
36507890	10.1021/acs.jmedchem.2c01516	ADMET	15
36507890	10.1021/acs.jmedchem.2c01516	Plasmodium falciparum	4
36507890	10.1021/acs.jmedchem.2c01516	Plasmodium berghei	3
38628794	10.1021/acsmedchemlett.3c00496	Plasmodium falciparum	3
36507890	10.1021/acs.jmedchem.2c01516	Voltage-gated inwardly rectifying potassium channel KCNH2	2
36507890	10.1021/acs.jmedchem.2c01516	No relevant target	1
36507890	10.1021/acs.jmedchem.2c01516	HepG2	1
36507890	10.1021/acs.jmedchem.2c01516	CHO	1
36507890	10.1021/acs.jmedchem.2c01516	Unchecked	1
36507890	10.1021/acs.jmedchem.2c01516	Hemozoin	1
38628794	10.1021/acsmedchemlett.3c00496	Voltage-gated inwardly rectifying potassium channel KCNH2	1
38628794	10.1021/acsmedchemlett.3c00496	Unchecked	1
38628794	10.1021/acsmedchemlett.3c00496	Plasmodium berghei	1

Data from ChEMBL 36 via Core Engine