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Compound Detail

CHEMBL1917232

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CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917232
Phase Preclinical
Structure Type MOL
InChI Key OHYANMWFAIMESB-GXFFZTMASA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.63
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.80
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 C13H17NO3
MW 235.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.29

Activity Summary

Ki 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.92 7.145 12.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.51 6.335 310.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.38 6.38 420.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.7 4.7 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.0 nM 7.92 Displacement of [3H]epibatidine from rat cerebral cortex membrane alpha4beta2* n... 27810599
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 310.0 nM 6.51 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 27810599
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 421.0 nM 6.38 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cer... 21942635
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 420.0 nM 6.38 Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex m... 33325696
Unchecked Ki = 430.0 nM 6.37 Displacement of [125I]alpha-bungarotoxin from rat hippocampus membrane alpha7* n... 27810599
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 700.0 nM 6.16 Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 ce... 33325696
Neuronal acetylcholine receptor subunit alpha-7 Ki = 20000.0 nM 4.7 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat... 21942635
Neuronal acetylcholine receptor subunit alpha-7 Ki = 20000.0 nM 4.7 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
21942635 10.1021/jm200937t Neuronal acetylcholine receptor; alpha4/beta2 1
21942635 10.1021/jm200937t Neuronal acetylcholine receptor subunit alpha-7 1
21942635 10.1021/jm200937t Unchecked 1
27810599 10.1016/j.ejmech.2016.10.048 Neuronal acetylcholine receptor; alpha3/beta4 1
33325696 10.1021/acs.jmedchem.0c01150 Unchecked 1
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
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine