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Compound Detail

CHEMBL1209070

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Cl.c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209070
Phase Preclinical
Structure Type MOL
InChI Key BIXVGALHFDEUFY-PLQYHFKJSA-N
Parent Compound CHEMBL1229177
Active Moiety CHEMBL1229177
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
3.13
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 C18H21ClN2O
MW 316.83
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.10

Activity Summary

Ki 7 meas. best 8.92
EC50 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.92 8.905 1.2 2
Unchecked
CHEMBL612545
 Ki 8.67 8.545 2.1 2
Unchecked
CHEMBL612545
 EC50 7.28 7.28 53.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 7.24 7.24 57.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 Ki 5.99 5.99 1020.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.67 5.67 2160.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1.21 nM 8.92 Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1.3 nM 8.89 Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... 20663668
Unchecked Ki = 2.15 nM 8.67 Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... 20663668
Unchecked Ki = 3.8 nM 8.42 Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... 20663668
Unchecked EC50 = 53.0 nM 7.28 Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... 20663668
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 57.0 nM 7.24 Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... 20663668
Acetylcholine receptor; alpha1/beta1/delta/gamma Ki = 1020.0 nM 5.99 Binding affinity to alpha-1-beta-gamma-delta nicotinic receptor 20663668
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 2160.0 nM 5.67 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20663668
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3300.0 nM 5.48 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 Unchecked 6
20663668 10.1016/j.bmcl.2010.06.142 Neuronal acetylcholine receptor; alpha3/beta4 5
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