Compound Detail

CHEMBL1209244

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CC(C)S(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1209244
Phase	Preclinical
Structure Type	MOL
InChI Key	PRUHTXZSRUBPQB-VJAIENPXSA-N
Parent Compound	CHEMBL1229192
Active Moiety	CHEMBL1229192

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

3.28

ALogP

HBA

HBD

80.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.9

EC50 2 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	9.9	9.9	0.1	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	9.8	9.8	0.2	1
Unchecked CHEMBL612545	Ki	9.7	9.7	0.2	1
Unchecked CHEMBL612545	EC50	7.01	7.01	98.5	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.13	6.13	745.0	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	Ki	5.37	5.37	4240.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	4.84	4.84	14600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	0.126	nM	9.9	Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in...	20663668
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	0.16	nM	9.8	Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ...	20663668
Unchecked	Ki	=	0.202	nM	9.7	Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ...	20663668
Unchecked	EC50	=	98.5	nM	7.01	Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE...	20663668
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	745.0	nM	6.13	Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in...	20663668
Acetylcholine receptor; alpha1/beta1/delta/gamma	Ki	=	4240.0	nM	5.37	Binding affinity to alpha-1-beta-gamma-delta nicotinic receptor	20663668
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	14600.0	nM	4.84	Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in huma...	20663668

PubMed	DOI	Target Context	# Activities
20663668	10.1016/j.bmcl.2010.06.142	Neuronal acetylcholine receptor; alpha3/beta4	3
20663668	10.1016/j.bmcl.2010.06.142	Unchecked	3
20663668	10.1016/j.bmcl.2010.06.142	MDCK	2
20663668	10.1016/j.bmcl.2010.06.142	Neuronal acetylcholine receptor; alpha4/beta2	1
20663668	10.1016/j.bmcl.2010.06.142	Neuronal acetylcholine receptor subunit alpha-7	1
20663668	10.1016/j.bmcl.2010.06.142	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20663668	10.1016/j.bmcl.2010.06.142	Acetylcholine receptor; alpha1/beta1/delta/gamma	1

Data from ChEMBL 36 via Core Engine