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Compound Detail

CHEMBL1209126

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Cl.Fc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209126
Phase Preclinical
Structure Type MOL
InChI Key JSSCVGZEOIWTQF-QLBUYTCSSA-N
Parent Compound CHEMBL1229184
Active Moiety CHEMBL1229184
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.26
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.94
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 C18H20ClFN2O
MW 334.82
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.13

Activity Summary

Ki 4 meas. best 9.07
EC50 2 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 9.07 9.07 0.9 1
Unchecked
CHEMBL612545
 Ki 8.88 8.88 1.3 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.71 6.71 197.0 1
Unchecked
CHEMBL612545
 EC50 6.2 6.2 625.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.75 5.75 1780.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.73 5.73 1860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 0.856 nM 9.07 Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... 20663668
Unchecked Ki = 1.33 nM 8.88 Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 197.0 nM 6.71 Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... 20663668
Unchecked EC50 = 625.0 nM 6.2 Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... 20663668
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1780.0 nM 5.75 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20663668
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1860.0 nM 5.73 Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in... 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 2
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