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Compound Detail

CHEMBL2409494

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CCC(=O)N1CC2CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409494
Phase Preclinical
Structure Type MOL
InChI Key YERXBIUSFBYSAG-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

168.2
MW (Da)
0.07
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.60
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 C9H16N2O
MW 168.24
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.63

Activity Summary

Ki 3 meas. best 7.92
EC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.92 7.92 12.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.89 5.89 1300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.68 5.68 2100.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.4 5.4 4000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.0 nM 7.92 Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... 23692872
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1300.0 nM 5.89 Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2100.0 nM 5.68 Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... 23692872
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4000.0 nM 5.4 Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell me... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 18000.0 nM 4.75 Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes asse... 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 Rattus norvegicus 2
23692872 10.1016/j.bmcl.2013.04.058 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine