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Compound Detail

CHEMBL2179961

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O=C(C1CC1)N1CC2CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179961
Phase Preclinical
Structure Type MOL
InChI Key OEWOQZPDLZUIGU-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

180.2
MW (Da)
0.07
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.62
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 C10H16N2O
MW 180.25
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.88

Activity Summary

Ki 7 meas. best 8.4
EC50 4 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.4 8.4 4.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.15 8.15 7.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.33 6.33 470.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.17 6.17 670.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.08 6.08 840.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.31 5.31 4900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4.0 nM 8.4 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4.0 nM 8.4 Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... 23692872
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.0 nM 8.15 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 470.0 nM 6.33 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 470.0 nM 6.33 Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 670.0 nM 6.17 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 670.0 nM 6.17 Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... 23692872
Neuronal acetylcholine receptor subunit alpha-7 Ki = 840.0 nM 6.08 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 840.0 nM 6.08 Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell me... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 4900.0 nM 5.31 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 4900.0 nM 5.31 Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes asse... 23692872

Literature References

PubMed DOI Target Context # Activities
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 4
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha3/beta4 3
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
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor subunit alpha-7 1
23692872 10.1016/j.bmcl.2013.04.058 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine