Compound Detail

CHEMBL2177538

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C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177538
Phase	Preclinical
Structure Type	MOL
InChI Key	RCSZDVCUNQPLHO-MNOVXSKESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

200.3

MW (Da)

2.09

ALogP

HBA

HBD

24.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H16N2
MW	200.29
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	-0.03

Activity Summary

EC50 7 meas. best 9.02

Ki 4 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	9.7	9.7	0.2	1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 CHEMBL2109233	Ki	9.02	9.02	0.9	1
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275	EC50	9.02	9.02	0.9	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	8.92	8.92	1.2	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	8.64	7.8533	2.3	3
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	8.4	8.4	4.0	1
Unchecked CHEMBL612545	EC50	7.85	7.685	14.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	7.43	7.43	37.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.2	nM	9.7	Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-...	23025891
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3	EC50	=	0.95	nM	9.02	Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal...	23025891
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3	Ki	=	0.95	nM	9.02	Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expre...	23025891
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	1.2	nM	8.92	Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	2.3	nM	8.64	Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	4.0	nM	8.4	Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	12.0	nM	7.92	Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu...	23025891
Unchecked	EC50	=	14.0	nM	7.85	Agonist activity at human nAChR alpha6/alpha3beta2beta3 V273S mutant expressed i...	23025891
Unchecked	EC50	=	30.0	nM	7.52	Agonist activity at rat alpha7 nAChR T6'S59 mutant expressed in rat GH4C1 cells ...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	37.0	nM	7.43	Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	100.0	nM	7.0	Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by w...	23025891

Literature References

PubMed	DOI	Target Context	# Activities
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor; alpha4/beta2	7
23025891	10.1021/jm3011299	Unchecked	6
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