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Compound Detail

CHEMBL1209186

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CS(=O)(=O)Nc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209186
Phase Preclinical
Structure Type MOL
InChI Key OLEBJWVZAVNUFP-PNESNBHTSA-N
Parent Compound CHEMBL1229188
Active Moiety CHEMBL1229188
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
2.50
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
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 -0.44

Activity Summary

Ki 4 meas. best 9.42
EC50 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 9.42 9.42 0.4 1
Unchecked
CHEMBL612545
 EC50 8.37 8.37 4.3 1
Unchecked
CHEMBL612545
 Ki 8.28 8.28 5.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.95 6.95 112.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.6 6.6 250.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.12 5.12 7590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 0.382 nM 9.42 Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... 20663668
Unchecked EC50 = 4.3 nM 8.37 Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... 20663668
Unchecked Ki = 5.21 nM 8.28 Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 112.0 nM 6.95 Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... 20663668
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 250.0 nM 6.6 Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in... 20663668
Neuronal acetylcholine receptor subunit alpha-7 Ki = 7590.0 nM 5.12 Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in huma... 20663668

Literature References

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 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 Acetylcholine receptor; alpha1/beta1/delta/gamma 1

Data from ChEMBL 36 via Core Engine