Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3603929

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCC[C@H]1COc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3603929
Phase Preclinical
Structure Type MOL
InChI Key GMXMIEACANMTOP-JTQLQIEISA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
1.87
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.82
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 C12H17NO2
MW 207.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.11

Activity Summary

Ki 3 meas. best 8.96
EC50 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.13 7.13 74.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.92 6.92 119.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.36 5.36 4400.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.1 nM 8.96 Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes b... 26225816
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 74.0 nM 7.13 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... 26225816
Neuronal acetylcholine receptor subunit alpha-7 Ki = 119.0 nM 6.92 Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus ... 26225816
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 4400.0 nM 5.36 Agonist activity at human alpha4beta2 nAChR expressed in rat GH4C1 cells assesse... 26225816
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 9000.0 nM 5.05 Agonist activity at human alpha3beta4 nAChR expressed in rat GH4C1 cells assesse... 26225816

Literature References

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

Data from ChEMBL 36 via Core Engine