Compound Detail

CHEMBL360861

NIFEKALANT

🧪 Phase III

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🧪 Phase III

Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL360861
Name	NIFEKALANT
Phase	Phase III
Structure Type	MOL
InChI Key	OEBPANQZQGQPHF-UHFFFAOYSA-N

Known Names

Nifekalant Nifekalant hydrochloride

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

405.5

MW (Da)

0.33

ALogP

HBA

HBD

122.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem

-kalant

Extended Properties

Molecular Formula	C19H27N5O5
MW	405.46
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-1.28

Indications

Atrial Fibrillation

Activity Summary

IC50 8 meas. best 6.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Multidrug and toxin extrusion protein 1 CHEMBL1743126	IC50	6.19	5.78	650.0	3
Multidrug and toxin extrusion protein 2 CHEMBL1743127	IC50	5.57	5.38	2700.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.0	5.0	10000.0	1
Solute carrier family 22 member 2 CHEMBL1743122	IC50	4.99	4.99	10300.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	3430.0	nM	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Multidrug and toxin extrusion protein 1	IC50	=	650.0	nM	6.19	Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized ...	23241029
Multidrug and toxin extrusion protein 1	IC50	=	1100.0	nM	5.96	Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cel...	23241029
Multidrug and toxin extrusion protein 2	IC50	=	2700.0	nM	5.57	Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after ...	23241029
Multidrug and toxin extrusion protein 2	IC50	=	6500.0	nM	5.19	Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells up to ...	23241029
Multidrug and toxin extrusion protein 1	IC50	=	6500.0	nM	5.19	Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1...	23241029
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	10000.0	nM	5.0	Inhibitory concentration against IKr potassium channel	15324906
Solute carrier family 22 member 2	IC50	=	10300.0	nM	4.99	Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 ...	23241029

Literature References

PubMed	DOI	Target Context	# Activities
23241029	10.1021/jm301302s	Unchecked	3
23241029	10.1021/jm301302s	Multidrug and toxin extrusion protein 1	3
37468498	10.1038/s41467-023-40064-9	Nuclear receptor subfamily 1 group I member 2	3
37468498	10.1038/s41467-023-40064-9	Androgen receptor	2
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M2	2
37468498	10.1038/s41467-023-40064-9	Progesterone receptor	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 2B	2
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 2A	2
37468498	10.1038/s41467-023-40064-9	Alpha-1A adrenergic receptor	2
37468498	10.1038/s41467-023-40064-9	Cannabinoid receptor 1	2
37468498	10.1038/s41467-023-40064-9	Alpha-2A adrenergic receptor	2
23241029	10.1021/jm301302s	Multidrug and toxin extrusion protein 2	2
37468498	10.1038/s41467-023-40064-9	Gamma-aminobutyric acid receptor subunit alpha-1	2
-	10.1101/2020.04.21.054387	SARS-CoV-2	1
-	10.1101/2020.04.03.023846	SARS-CoV-2	1
23241029	10.1021/jm301302s	Solute carrier family 22 member 2	1
23241029	10.1021/jm301302s	Solute carrier family 22 member 3	1

Data from ChEMBL 36 via Core Engine