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Compound Detail

CHEMBL2409491

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C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409491
Phase Preclinical
Structure Type MOL
InChI Key KPHRNXIFUJLFNL-SFXRXQKFSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

208.3
MW (Da)
0.71
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.69
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 C12H20N2O
MW 208.31
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.38

Activity Summary

Ki 3 meas. best 9.7
EC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.7 9.7 0.2 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.3 8.3 5.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.0 8.0 10.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 7.1 7.1 80.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2 nM 9.7 Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... 23692872
Neuronal acetylcholine receptor subunit alpha-7 Ki = 5.0 nM 8.3 Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell me... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10.0 nM 8.0 Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 80.0 nM 7.1 Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes asse... 23692872
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1900.0 nM 5.72 Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... 23692872

Literature References

PubMed DOI Target Context # Activities
23692872 10.1016/j.bmcl.2013.04.058 Neuronal acetylcholine receptor; alpha3/beta4 3
23692872 10.1016/j.bmcl.2013.04.058 Neuronal acetylcholine receptor; alpha4/beta2 3
23692872 10.1016/j.bmcl.2013.04.058 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine