Compound Detail

CHEMBL2179850

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COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179850
Phase	Preclinical
Structure Type	MOL
InChI Key	FZZUWACJRQRLAZ-AZUAARDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

2.80

ALogP

HBA

HBD

54.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.82

EC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.82	6.82	150.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	EC50	6.22	6.22	600.0	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	=	150.0	nM	6.82	Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell...	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
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