Compound Detail

CHEMBL2179841

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O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179841
Phase	Preclinical
Structure Type	MOL
InChI Key	IPFZKDYPXYBFPN-RBUKOAKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.9

MW (Da)

3.17

ALogP

HBA

HBD

45.2

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.34

EC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.34	7.34	46.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.3	6.3	500.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	EC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	46.0	nM	7.34	Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell...	23126648
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	500.0	nM	6.3	Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes	23126648
Neuronal acetylcholine receptor subunit alpha-7	EC50	=	600.0	nM	6.22	Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc...	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