Compound Detail

CHEMBL4747214

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Cc1cc(NC2CCc3cc(Br)ccc3C2)n2nc(C(C)(F)F)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747214
Phase	Preclinical
Structure Type	MOL
InChI Key	KUSWFJYHVKCDSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.3

MW (Da)

4.28

ALogP

HBA

HBD

55.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.34

EC50 2 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	8.59	7.72	2.6	2
Unchecked CHEMBL612545	IC50	8.34	6.935	4.6	4
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.3	6.3	500.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.06	5.06	8700.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.75	4.75	17700.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	4.73	4.73	18700.0	1

Parameter	Value	Units	Species
AUC	21536.28	ng.hr.mL-1	Mus musculus
AUC	12668.4	ng.hr.mL-1	Rattus norvegicus
AUC	134285.04	ng.hr.mL-1	Rattus norvegicus
CL	2.8	mL.min-1.kg-1	Rattus norvegicus
CL	933.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	37000.0	nM	Rattus norvegicus
Cmax	8600.0	nM	Mus musculus
F	86.0	%	Rattus norvegicus
T1/2	2.1	hr	Mus musculus
T1/2	2.0	hr	Mus musculus
T1/2	6.2	hr	Rattus norvegicus
Tmax	1.0	hr	Mus musculus
Tmax	2.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	2.6	nM	8.59	Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBC assess...	27127993
Unchecked	IC50	=	4.6	nM	8.34	Inhibition of N-terminal His6-tagged Plasmodium falciparum DHODH expressed in Es...	27127993
Unchecked	IC50	=	24.0	nM	7.62	Inhibition of N-terminal His6-tagged Plasmodium vivax DHODH expressed in Escheri...	27127993
Plasmodium falciparum	EC50	=	140.0	nM	6.85	Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBC assess...	27127993
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	500.0	nM	6.3	Inhibition of human ERG by patch clamp electrophysiology assay	27127993
Unchecked	IC50	=	790.0	nM	6.1	Inhibition of N-terminal His6-tagged Plasmodium falciparum DHODH expressed in Es...	27127993
Unchecked	IC50	=	2100.0	nM	5.68	Inhibition of N-terminal His6-tagged Plasmodium vivax DHODH expressed in Escheri...	27127993
Cytochrome P450 2C9	IC50	=	8700.0	nM	5.06	Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe subs...	27127993
Cytochrome P450 2B6	IC50	=	17700.0	nM	4.75	Inhibition of CYP2B6 in human liver microsomes using isoform-specific probe subs...	27127993
Cytochrome P450 2C8	IC50	=	18700.0	nM	4.73	Inhibition of CYP2C8 in human liver microsomes using isoform-specific probe subs...	27127993

PubMed	DOI	Target Context	# Activities
27127993	10.1021/acs.jmedchem.6b00275	ADMET	33
27127993	10.1021/acs.jmedchem.6b00275	No relevant target	7
27127993	10.1021/acs.jmedchem.6b00275	Unchecked	5
27127993	10.1021/acs.jmedchem.6b00275	Dihydroorotate dehydrogenase (quinone), mitochondrial	4
27127993	10.1021/acs.jmedchem.6b00275	Plasmodium falciparum	2
27127993	10.1021/acs.jmedchem.6b00275	Voltage-gated inwardly rectifying potassium channel KCNH2	2
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 2C19	1
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 2C9	1
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 1A2	1
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 2B6	1
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 2C8	1
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 2D6	1
27127993	10.1021/acs.jmedchem.6b00275	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine