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Compound Detail

CHEMBL4785648

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

Basic Information

ChEMBL ID CHEMBL4785648
Phase Preclinical
Structure Type MOL
InChI Key NZWMSQXPQAEDAS-GWCFXTLKSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
1.50
ALogP
4
HBA
1
HBD
47.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O2
MW 234.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.76

Activity Summary

Ki 5 meas. best 8.22
EC50 4 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.22 8.22 6.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.72 7.72 19.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.66 7.66 22.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.34 7.34 46.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.1 5.4233 799.0 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.58 5.58 2600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6.0 nM 8.22 Displacement of [3H]-epibatidine from human alpha4beta2 nAChR S108A mutant trans... 33325696
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 19.0 nM 7.72 Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 ce... 33325696
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 22.0 nM 7.66 Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex m... 33325696
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 46.0 nM 7.34 Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfec... 33325696
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 799.0 nM 6.1 Partial agonist activity at high sensitivity isoform human (alpha4)2(beta2)3 nAC... 35346843
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2600.0 nM 5.58 Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus mem... 33325696
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 4800.0 nM 5.32 Partial agonist activity at low sensitivity isoform human (alpha4)3(beta2)2 nACh... 35346843
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 14000.0 nM 4.85 Partial agonist activity at human alpha4beta2 transfected in rat GH4-C1 cells at... 33325696
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 19000.0 nM 4.72 Partial agonist activity at human alpha3beta4 transfected in rat GH4-C1 cells at... 33325696

Literature References

PubMed DOI Target Context # Activities
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor; alpha4/beta2 4
35346843 10.1016/j.bmcl.2022.128701 Neuronal acetylcholine receptor; alpha4/beta2 4
33325696 10.1021/acs.jmedchem.0c01150 Unchecked 3
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor; alpha3/beta4 3
33325696 10.1021/acs.jmedchem.0c01150 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine