Compound Detail

CHEMBL4095303

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CN1CCC[C@H]1[C@@H]1COc2ncccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4095303
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRQYLGIDTXZHEU-ONGXEEELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

220.3

MW (Da)

1.32

ALogP

HBA

HBD

34.6

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H16N2O2
MW	220.27
Aromatic Rings	1
Heavy Atoms	16
NP-Likeness	0.39

Activity Summary

Ki 8 meas. best 6.94

EC50 4 meas. best 5.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.94	6.94	114.0	1
Unchecked CHEMBL612545	Ki	6.58	5.6733	265.0	3
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	6.39	6.39	410.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	5.58	5.1933	2600.0	3
Unchecked CHEMBL612545	EC50	5.58	5.58	2600.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	4.79	4.79	16200.0	2
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	4.05	4.05	89000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	114.0	nM	6.94	Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfec...	33325696
Unchecked	Ki	=	265.0	nM	6.58	Displacement of [3H]-epibatidine from human alpha4beta2 nAChR S108A mutant trans...	33325696
Unchecked	Ki	=	410.0	nM	6.39	Displacement of [3H]epibatidine from rat cerebral cortex membrane alpha4beta2* n...	27810599
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	410.0	nM	6.39	Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex m...	33325696
Unchecked	EC50	=	2600.0	nM	5.58	Agonist activity at human alpha4beta2 S108A mutant transfected in rat GH4-C1 cel...	33325696
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	2600.0	nM	5.58	Agonist activity at wild type human alpha4beta2 transfected in rat GH4-C1 cells ...	33325696
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	10100.0	nM	5.0	Partial agonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by ...	27810599
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	10100.0	nM	5.0	Partial agonist activity at human alpha4beta2 transfected in rat GH4-C1 cells at...	33325696
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	16200.0	nM	4.79	Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293...	27810599
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	16200.0	nM	4.79	Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 ce...	33325696
Unchecked	Ki	=	89000.0	nM	4.05	Displacement of [125I]alpha-bungarotoxin from rat hippocampus membrane alpha7* n...	27810599
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	89000.0	nM	4.05	Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus mem...	33325696

Literature References

PubMed	DOI	Target Context	# Activities
33325696	10.1021/acs.jmedchem.0c01150	Neuronal acetylcholine receptor; alpha4/beta2	6
33325696	10.1021/acs.jmedchem.0c01150	Unchecked	5
27810599	10.1016/j.ejmech.2016.10.048	Unchecked	4
27810599	10.1016/j.ejmech.2016.10.048	Neuronal acetylcholine receptor; alpha4/beta2	2
27810599	10.1016/j.ejmech.2016.10.048	Neuronal acetylcholine receptor; alpha3/beta4	1
33325696	10.1021/acs.jmedchem.0c01150	Neuronal acetylcholine receptor subunit alpha-7	1
33325696	10.1021/acs.jmedchem.0c01150	Neuronal acetylcholine receptor; alpha3/beta4	1

Data from ChEMBL 36 via Core Engine