Compound Detail

CHEMBL4113428

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@@H]3C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4113428
Phase	Preclinical
Structure Type	MOL
InChI Key	OWGILKMONFDDTK-ZCFIWIBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

412.4

MW (Da)

2.88

ALogP

HBA

HBD

76.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H12F4N6OS
MW	412.37
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.76

Activity Summary

Ki 8 meas. best 7.51

IC50 6 meas. best 7.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-K receptor CHEMBL4429	Ki	7.51	7.51	31.0	4
Neuromedin-K receptor CHEMBL4429	IC50	7.25	7.25	56.0	3
Substance-K receptor CHEMBL2327	Ki	4.31	4.31	49000.0	4
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.16	4.16	70000.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-K receptor	Ki	=	31.0	nM	7.51	Competitive Binding Assay: The affinity of compounds of the invention for the hu...	-
Neuromedin-K receptor	Ki	=	31.0	nM	7.51	Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven...	-
Neuromedin-K receptor	Ki	=	31.0	nM	7.51	Binding Competition Assay: Human NK-3: The ability of compounds of the invention...	-
Neuromedin-K receptor	Ki	=	31.0	nM	7.51	Competitive Binding Assays: The affinity of compounds of the invention for the h...	-
Neuromedin-K receptor	IC50	=	56.0	nM	7.25	Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N...	-
Neuromedin-K receptor	IC50	=	56.0	nM	7.25	Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels...	-
Neuromedin-K receptor	IC50	=	56.0	nM	7.25	Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels...	-
Substance-K receptor	Ki	=	49000.0	nM	4.31	Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ...	-
Substance-K receptor	Ki	=	49000.0	nM	4.31	Selectivity Assay with Human NK-2: The affinity of compounds of the invention fo...	-
Substance-K receptor	Ki	=	49000.0	nM	4.31	Inhibition Assay: Human NK-2 The affinity of compounds of the invention for the ...	-
Substance-K receptor	Ki	=	49000.0	nM	4.31	Human NK-2 assay: The affinity of compounds of the invention for the NK-2 recept...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	70000.0	nM	4.16	Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	70000.0	nM	4.16	hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	70000.0	nM	4.16	hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i...	-

Data from ChEMBL 36 via Core Engine