Compound Detail

CHEMBL4108623

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CCc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4108623
Phase	Preclinical
Structure Type	MOL
InChI Key	DOEVSBYTUDFXBA-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

420.5

MW (Da)

3.84

ALogP

HBA

HBD

89.9

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	C21H20N6O2S
MW	420.50
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-2.02

Activity Summary

Ki 12 meas. best 8.15

IC50 6 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-K receptor CHEMBL4429	IC50	8.3	8.3	5.0	3
Neuromedin-K receptor CHEMBL4429	Ki	8.15	8.15	7.0	4
Substance-K receptor CHEMBL2327	Ki	4.5	4.5	32000.0	4
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.5	4.5	32000.0	3
Substance-P receptor CHEMBL249	Ki	4.4	4.4	40000.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-K receptor	IC50	=	5.0	nM	8.3	Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels...	-
Neuromedin-K receptor	IC50	=	5.0	nM	8.3	Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels...	-
Neuromedin-K receptor	IC50	=	5.0	nM	8.3	Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N...	-
Neuromedin-K receptor	Ki	=	7.0	nM	8.15	Competitive Binding Assays: The affinity of compounds of the invention for the h...	-
Neuromedin-K receptor	Ki	=	7.0	nM	8.15	Binding Competition Assay: Human NK-3: The ability of compounds of the invention...	-
Neuromedin-K receptor	Ki	=	7.0	nM	8.15	Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven...	-
Neuromedin-K receptor	Ki	=	7.0	nM	8.15	Competitive Binding Assay: The affinity of compounds of the invention for the hu...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	32000.0	nM	4.5	hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	32000.0	nM	4.5	hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	32000.0	nM	4.5	Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff...	-
Substance-K receptor	Ki	=	32000.0	nM	4.5	Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ...	-
Substance-K receptor	Ki	=	32000.0	nM	4.5	Selectivity Assay with Human NK-2: The affinity of compounds of the invention fo...	-
Substance-K receptor	Ki	=	32000.0	nM	4.5	Inhibition Assay: Human NK-2 The affinity of compounds of the invention for the ...	-
Substance-K receptor	Ki	=	32000.0	nM	4.5	Human NK-2 assay: The affinity of compounds of the invention for the NK-2 recept...	-
Substance-P receptor	Ki	=	40000.0	nM	4.4	Binding Assay: The affinity of compounds of the invention for the NK-1 receptor ...	-
Substance-P receptor	Ki	=	40000.0	nM	4.4	Selectivity Assay with Human NK-1: The affinity of compounds of the invention fo...	-
Substance-P receptor	Ki	=	40000.0	nM	4.4	Inhibition Assay: Human NK-1: The affinity of compounds of the invention for the...	-
Substance-P receptor	Ki	=	40000.0	nM	4.4	Human NK-1 assay: The affinity of compounds of the invention for the NK-1 recept...	-

Data from ChEMBL 36 via Core Engine