Compound Detail

CHEMBL2024087

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OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2024087
Phase	Preclinical
Structure Type	MOL
InChI Key	FQIJPHXWIONJLF-JKOKRWQUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

248.3

MW (Da)

1.31

ALogP

HBA

HBD

54.4

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H20N2O2
MW	248.33
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	0.76

Activity Summary

Ki 9 meas. best 10.0

EC50 1 meas. best 7.99

IC50 1 meas. best 8.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592	Ki	10.0	10.0	0.1	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	10.0	9.65	0.1	2
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	Ki	8.52	8.52	3.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	8.03	8.03	9.4	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	7.99	7.99	10.2	1
Acetylcholine-binding protein CHEMBL6084	Ki	7.89	7.89	12.8	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595	Ki	7.08	7.08	82.6	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590	Ki	6.6	6.6	249.0	1
Soluble acetylcholine receptor CHEMBL1944497	Ki	6.01	6.01	979.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	Ki	5.19	5.19	6520.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	0.1	nM	10.0	Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillatio...	22171543
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.1	nM	10.0	Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillatio...	22171543
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.5	nM	9.3	Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by...	22171543
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	3.0	nM	8.52	Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillatio...	22171543
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	9.4	nM	8.03	Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assesse...	22171543
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	10.2	nM	7.99	Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed a...	22171543
Acetylcholine-binding protein	Ki	=	12.8	nM	7.89	Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP	22928944
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	82.6	nM	7.08	Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillatio...	22171543
Neuronal acetylcholine receptor; alpha2/beta4	Ki	=	249.0	nM	6.6	Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillatio...	22171543
Soluble acetylcholine receptor	Ki	=	979.0	nM	6.01	Displacement of [3H]epibatidine from Aplysia californica AChBP	22928944
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	6520.0	nM	5.19	Displacement of [3H] epibatidine from rat alpha3beta4 nAChR by beta scintillatio...	22171543

Literature References

PubMed	DOI	Target Context	# Activities
22171543	10.1021/jm201157c	Neuronal acetylcholine receptor; alpha4/beta2	7
22171543	10.1021/jm201157c	Unchecked	7
22171543	10.1021/jm201157c	ADMET	2
22171543	10.1021/jm201157c	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
22171543	10.1021/jm201157c	Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2	2
22171543	10.1021/jm201157c	Mus musculus	2
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 1A	1
22928944	10.1021/jm3008739	Soluble acetylcholine receptor	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 5A	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 3A	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 2C	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 2B	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 2A	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 1E	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 1D	1
22171543	10.1021/jm201157c	5-hydroxytryptamine receptor 1B	1
22171543	10.1021/jm201157c	Neuronal acetylcholine receptor; alpha2/beta2	1
22171543	10.1021/jm201157c	Neuronal acetylcholine receptor; alpha4/beta4	1
22171543	10.1021/jm201157c	Neuronal acetylcholine receptor; alpha3/beta4	1
22171543	10.1021/jm201157c	Neuronal acetylcholine receptor; alpha3/beta2	1

Data from ChEMBL 36 via Core Engine