Compound Detail

CHEMBL2323570

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2323570
Phase	Preclinical
Structure Type	MOL
InChI Key	SOEBPVQMXRKIOZ-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

274.4

MW (Da)

1.64

ALogP

HBA

HBD

54.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H22N2O2
MW	274.36
Aromatic Rings	1
Heavy Atoms	20
NP-Likeness	0.31

Activity Summary

Ki 23 meas. best 8.37

IC50 7 meas. best 7.38

EC50 3 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	8.37	8.37	4.3	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	8.37	8.37	4.3	1
Unchecked CHEMBL612545	Ki	8.37	6.995	4.3	4
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592	Ki	8.28	8.28	5.3	1
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL2109236	Ki	8.28	8.28	5.3	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	7.38	7.32	42.0	3
Unchecked CHEMBL612545	IC50	7.38	6.3233	42.0	3
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	7.2	6.775	63.0	2
Unchecked CHEMBL612545	EC50	7.2	7.2	63.0	1
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	Ki	6.66	6.66	220.0	1
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234	Ki	6.66	6.66	220.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	Ki	5.48	5.48	3300.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595	Ki	5.48	5.48	3300.0	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590	Ki	4.58	4.58	26000.0	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL2109230	Ki	4.58	4.58	26000.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	4.3	4.3	50000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	4.3	nM	8.37	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Unchecked	Ki	=	4.3	nM	8.37	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	4.3	nM	8.37	Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	4.3	nM	8.37	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	4.3	nM	8.37	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	5.3	nM	8.28	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	5.3	nM	8.28	Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	42.0	nM	7.38	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Unchecked	IC50	=	42.0	nM	7.38	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	51.0	nM	7.29	Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as...	23540678
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	51.0	nM	7.29	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Unchecked	IC50	=	51.0	nM	7.29	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Unchecked	EC50	=	63.0	nM	7.2	Functional Assay: The functional properties of the ligands were determined by 86...	-
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	63.0	nM	7.2	Functional Assay: The functional properties of the ligands were determined by 86...	-
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	220.0	nM	6.66	Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	220.0	nM	6.66	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Unchecked	Ki	=	220.0	nM	6.66	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	450.0	nM	6.35	Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed a...	23540678
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	3300.0	nM	5.48	Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	3300.0	nM	5.48	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-

Literature References

PubMed	DOI	Target Context	# Activities
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha4/beta2	5
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha3/beta4	3
23540678	10.1021/jm4000374	Unchecked	3
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor subunit alpha-7	1
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha2/beta4	1
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha4/beta4	1
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha3/beta2	1
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha2/beta2	1

Data from ChEMBL 36 via Core Engine