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Compound Detail

CHEMBL1209124

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Cl.Oc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209124
Phase Preclinical
Structure Type MOL
InChI Key ZXSGKRAOSPDEGR-MWFUWWJRSA-N
Parent Compound CHEMBL1229182
Active Moiety CHEMBL1229182
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
2.83
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN2O2
MW 332.83
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.26

Activity Summary

Ki 10 meas. best 9.75
EC50 4 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.75 9.56 0.2 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 9.73 9.43 0.2 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 8.59 8.555 2.6 2
Unchecked
CHEMBL612545
 EC50 8.37 7.46 4.3 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.6 6.595 252.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.8 5.8 1580.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.8 5.8 1580.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 Ki 5.78 5.54 1680.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.177 nM 9.75 Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 0.186 nM 9.73 Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... 20663668
Unchecked Ki = 0.425 nM 9.37 Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 0.748 nM 9.13 Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 2.59 nM 8.59 Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 2.99 nM 8.52 Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... 20663668
Unchecked EC50 = 4.3 nM 8.37 Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... 20663668
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 252.0 nM 6.6 Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in... 20663668
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 255.0 nM 6.59 Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in... 20663668
Unchecked EC50 = 279.0 nM 6.55 Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... 20663668
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1580.0 nM 5.8 Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in huma... 20663668
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1580.0 nM 5.8 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20663668
Acetylcholine receptor; alpha1/beta1/delta/gamma Ki = 1680.0 nM 5.78 Binding affinity to alpha-1-beta-gamma-delta nicotinic receptor 20663668
Acetylcholine receptor; alpha1/beta1/delta/gamma Ki = 5000.0 nM 5.3 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 MDCK 4
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 Voltage-gated inwardly rectifying potassium channel KCNH2 2
20663668 10.1016/j.bmcl.2010.06.142 Acetylcholine receptor; alpha1/beta1/delta/gamma 2

Data from ChEMBL 36 via Core Engine