Compound Detail

CHEMBL2179875

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O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179875
Phase	Preclinical
Structure Type	MOL
InChI Key	KFVYJNNGAANKPZ-NZQKXSOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.6

MW (Da)

4.25

ALogP

HBA

HBD

45.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.1

EC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	9.1	9.1	0.8	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	EC50	6.89	6.89	130.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	0.8	nM	9.1	Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell...	23126648
Neuronal acetylcholine receptor subunit alpha-7	EC50	=	130.0	nM	6.89	Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc...	23126648
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	900.0	nM	6.05	Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes	23126648

PubMed	DOI	Target Context	# Activities
23126648	10.1021/jm301048a	Neuronal acetylcholine receptor subunit alpha-7	3
23126648	10.1021/jm301048a	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine