Compound Detail

CHEMBL2177543

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CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177543
Phase	Preclinical
Structure Type	MOL
InChI Key	LYGZRGMHPFAAMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

258.4

MW (Da)

2.88

ALogP

HBA

HBD

34.1

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H22N2O
MW	258.37
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	-0.22

Activity Summary

EC50 6 meas. best 7.16

Ki 4 meas. best 9.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	9.59	9.59	0.3	1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 CHEMBL2109233	Ki	8.59	8.59	2.6	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	8.32	8.32	4.8	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	7.16	7.16	69.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.98	6.98	105.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	6.79	6.2967	164.0	3
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275	EC50	5.96	5.96	1090.0	1
Unchecked CHEMBL612545	EC50	5.55	5.55	2800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.26	nM	9.59	Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-...	23025891
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3	Ki	=	2.6	nM	8.59	Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expre...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	4.8	nM	8.32	Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	69.0	nM	7.16	Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass...	23025891
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	105.0	nM	6.98	Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	164.0	nM	6.79	Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	562.0	nM	6.25	Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu...	23025891
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3	EC50	=	1090.0	nM	5.96	Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	1400.0	nM	5.85	Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by w...	23025891
Unchecked	EC50	=	2800.0	nM	5.55	Agonist activity at rat alpha7 nAChR T6'S59 mutant expressed in rat GH4C1 cells ...	23025891

Literature References

PubMed	DOI	Target Context	# Activities
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor; alpha4/beta2	7
23025891	10.1021/jm3011299	Unchecked	4
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor; alpha3/beta4	3
23025891	10.1021/jm3011299	Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3	2
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3	1
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor subunit alpha-7	1

Data from ChEMBL 36 via Core Engine