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Compound Detail

CHEMBL2179964

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O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179964
Phase Preclinical
Structure Type MOL
InChI Key HFALPZZGNQXIMP-APPZFPTMSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

180.2
MW (Da)
0.22
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.63
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 -0.52

Activity Summary

Ki 4 meas. best 8.15
EC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.15 8.15 7.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.0 8.0 10.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.4 7.4 40.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.96 6.96 110.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.85 5.85 1400.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.0 nM 8.15 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 10.0 nM 8.0 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 40.0 nM 7.4 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 110.0 nM 6.96 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 1400.0 nM 5.85 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1700.0 nM 5.77 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665

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
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine