Compound Detail

CHEMBL2323572

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2323572
Phase	Preclinical
Structure Type	MOL
InChI Key	CCEBJZRLEVFTNS-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

292.8

MW (Da)

2.89

ALogP

HBA

HBD

34.1

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	C16H21ClN2O
MW	292.81
Aromatic Rings	1
Heavy Atoms	20
NP-Likeness	0.04

Activity Summary

Ki 22 meas. best 8.33

IC50 7 meas. best 6.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.33	5.9633	4.7	6
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	8.33	8.305	4.7	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	8.28	8.28	5.3	1
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL2109236	Ki	8.07	8.07	8.6	1
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592	Ki	8.07	8.07	8.6	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	6.58	6.5767	260.0	3
Unchecked CHEMBL612545	IC50	6.58	6.0367	260.0	3
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234	Ki	6.52	6.52	300.0	1
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	Ki	6.52	6.52	300.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595	Ki	5.43	5.43	3700.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	Ki	5.43	5.43	3700.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	4.96	4.96	11000.0	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL2109230	Ki	4.54	4.54	29000.0	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590	Ki	4.54	4.54	29000.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	4.17	4.17	67000.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	4.07	4.055	86000.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	Ki	4.04	4.04	92000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	4.7	nM	8.33	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Unchecked	Ki	=	4.7	nM	8.33	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	5.3	nM	8.28	Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	5.3	nM	8.28	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Unchecked	Ki	=	5.3	nM	8.28	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	8.6	nM	8.07	Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	8.6	nM	8.07	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	260.0	nM	6.58	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Unchecked	IC50	=	260.0	nM	6.58	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	260.0	nM	6.58	Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as...	23540678
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	270.0	nM	6.57	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Unchecked	IC50	=	270.0	nM	6.57	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	300.0	nM	6.52	Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 ...	23540678
Unchecked	Ki	=	300.0	nM	6.52	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	300.0	nM	6.52	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	3700.0	nM	5.43	Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 ...	23540678
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	3700.0	nM	5.43	[3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf...	-
Unchecked	IC50	=	11000.0	nM	4.96	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	11000.0	nM	4.96	Functional Assay: IC50(10′): The functional properties of the ligands were deter...	-
Neuronal acetylcholine receptor; alpha2/beta4	Ki	=	29000.0	nM	4.54	Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 ...	23540678

Literature References

PubMed	DOI	Target Context	# Activities
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha3/beta4	3
23540678	10.1021/jm4000374	Neuronal acetylcholine receptor; alpha4/beta2	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