Compound Detail

CHEMBL2177537

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177537
Phase	Preclinical
Structure Type	MOL
InChI Key	RCSZDVCUNQPLHO-WDEREUQCSA-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 8.85

Ki 4 meas. best 10.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	10.0	10.0	0.1	1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 CHEMBL2109233	Ki	9.0	9.0	1.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	8.89	8.89	1.3	1
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 CHEMBL3137275	EC50	8.85	8.85	1.4	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	8.64	7.8	2.3	3
Unchecked CHEMBL612545	EC50	7.82	7.76	15.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	7.64	7.64	23.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	7.14	7.14	73.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.1	nM	10.0	Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-...	23025891
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3	Ki	=	1.0	nM	9.0	Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expre...	23025891
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	1.3	nM	8.89	Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R...	23025891
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3	EC50	=	1.4	nM	8.85	Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal...	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
Unchecked	EC50	=	15.0	nM	7.82	Agonist activity at human nAChR alpha6/alpha3beta2beta3 V273S mutant expressed i...	23025891
Unchecked	EC50	=	20.0	nM	7.7	Agonist activity at rat alpha7 nAChR T6'S59 mutant expressed in rat GH4C1 cells ...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	23.0	nM	7.64	Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	35.0	nM	7.46	Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu...	23025891
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	50.0	nM	7.3	Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by w...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	73.0	nM	7.14	Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass...	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