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Compound Detail

CHEMBL3603939

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COc1ccc(O)cc1OC[C@@H]1CCCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3603939
Phase Preclinical
Structure Type MOL
InChI Key LUMHKBSLNLNGBS-JTQLQIEISA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
1.87
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NO3
MW 237.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.40

Activity Summary

Ki 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.72 7.72 18.9 1
Unchecked
CHEMBL612545
 Ki 7.72 6.83 19.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.57 6.57 271.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 18.9 nM 7.72 Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes b... 26225816
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]epibatidine from rat cerebral cortex membrane alpha4beta2* n... 27810599
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 271.0 nM 6.57 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 26225816
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 271.0 nM 6.57 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 27810599
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1150.0 nM 5.94 Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus ... 26225816
Unchecked Ki = 1150.0 nM 5.94 Displacement of [125I]alpha-bungarotoxin from rat hippocampus membrane alpha7* n... 27810599

Literature References

PubMed DOI Target Context # Activities
27810599 10.1016/j.ejmech.2016.10.048 Unchecked 4
26225816 10.1021/acs.jmedchem.5b00904 Neuronal acetylcholine receptor; alpha4/beta2 3
26225816 10.1021/acs.jmedchem.5b00904 Neuronal acetylcholine receptor; alpha3/beta4 2
26225816 10.1021/acs.jmedchem.5b00904 Neuronal acetylcholine receptor subunit alpha-7 1
27810599 10.1016/j.ejmech.2016.10.048 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine