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Compound Detail

CHEMBL1186866

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CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1186866
Phase Preclinical
Structure Type MOL
InChI Key UCVNDHGGPNSSQH-GWCFXTLKSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

219.3
MW (Da)
1.92
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17NO2
MW 219.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.69

Activity Summary

Ki 8 meas. best 6.58
IC50 2 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 Ki 6.58 5.7667 260.0 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.93 5.93 1175.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.92 5.92 1200.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.56 5.56 2780.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.27 5.27 5360.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 260.0 nM 6.58 Displacement of [3H]epibatidine from rat cerebral cortex membrane alpha4beta2* n... 27810599
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 260.0 nM 6.58 Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex m... 33325696
Unchecked Ki = 912.0 nM 6.04 Displacement of [3H]-epibatidine from human alpha4beta2 nAChR S108A mutant trans... 33325696
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1175.0 nM 5.93 Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfec... 33325696
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1200.0 nM 5.92 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 27810599
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1200.0 nM 5.92 Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 ce... 33325696
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 2780.0 nM 5.56 Antagonist activity at human alpha3beta4 nAChR expressed in GH4CL cells by whole... 27810599
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 5360.0 nM 5.27 Antagonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole... 27810599
Unchecked Ki = 21000.0 nM 4.68 Displacement of [125I]alpha-bungarotoxin from rat hippocampus membrane alpha7* n... 27810599
Neuronal acetylcholine receptor subunit alpha-7 Ki = 21000.0 nM 4.68 Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus mem... 33325696

Literature References

PubMed DOI Target Context # Activities
27810599 10.1016/j.ejmech.2016.10.048 Unchecked 4
27810599 10.1016/j.ejmech.2016.10.048 Neuronal acetylcholine receptor; alpha3/beta4 3
33325696 10.1021/acs.jmedchem.0c01150 Unchecked 3
27810599 10.1016/j.ejmech.2016.10.048 Neuronal acetylcholine receptor; alpha4/beta2 2
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor; alpha4/beta2 2
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor subunit alpha-7 1
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine