Compound Detail

CHEMBL1209187

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1209187
Phase	Preclinical
Structure Type	MOL
InChI Key	SXZSRQKILFVFJA-BQPCHSDVSA-N
Parent Compound	CHEMBL1229189
Active Moiety	CHEMBL1229189

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

373.5

MW (Da)

2.50

ALogP

HBA

HBD

80.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H24ClN3O3S
MW	409.94
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-0.63

Activity Summary

Ki 8 meas. best 9.8

EC50 4 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	9.8	9.705	0.2	2
Unchecked CHEMBL612545	Ki	9.78	9.7	0.2	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	8.52	8.515	3.0	2
Unchecked CHEMBL612545	EC50	8.5	8.49	3.1	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.47	6.47	336.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	5.32	5.32	4750.0	2
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	Ki	4.93	4.93	11700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	0.158	nM	9.8	Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in...	20663668
Unchecked	Ki	=	0.168	nM	9.78	Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ...	20663668
Unchecked	Ki	=	0.241	nM	9.62	Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ...	20663668
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	0.243	nM	9.61	Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in...	20663668
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	2.99	nM	8.52	Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ...	20663668
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	3.06	nM	8.51	Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ...	20663668
Unchecked	EC50	=	3.15	nM	8.5	Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE...	20663668
Unchecked	EC50	=	3.27	nM	8.48	Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE...	20663668
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	336.0	nM	6.47	Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in...	20663668
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	4750.0	nM	5.32	Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in huma...	20663668
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	4780.0	nM	5.32	Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in huma...	20663668
Acetylcholine receptor; alpha1/beta1/delta/gamma	Ki	=	11700.0	nM	4.93	Binding affinity to alpha-1-beta-gamma-delta nicotinic receptor	20663668

Literature References

PubMed	DOI	Target Context	# Activities
20663668	10.1016/j.bmcl.2010.06.142	Neuronal acetylcholine receptor; alpha3/beta4	6
20663668	10.1016/j.bmcl.2010.06.142	Unchecked	6
20663668	10.1016/j.bmcl.2010.06.142	Mus musculus	3
20663668	10.1016/j.bmcl.2010.06.142	Neuronal acetylcholine receptor; alpha4/beta2	2
20663668	10.1016/j.bmcl.2010.06.142	Neuronal acetylcholine receptor subunit alpha-7	2
20663668	10.1016/j.bmcl.2010.06.142	MDCK	2
20663668	10.1016/j.bmcl.2010.06.142	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
20663668	10.1016/j.bmcl.2010.06.142	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine