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Compound Detail

CHEMBL2409476

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CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409476
Phase Preclinical
Structure Type MOL
InChI Key FEIJFKLKIQDCEV-URLYPYJESA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
1.15
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H22N2O
MW 210.32
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.76

Activity Summary

Ki 3 meas. best 8.22
EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.22 8.22 6.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.62 5.62 2400.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.4 5.4 4000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.0 5.0 10000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.0 nM 8.22 Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... 23692872
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 2400.0 nM 5.62 Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4000.0 nM 5.4 Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... 23692872
Neuronal acetylcholine receptor subunit alpha-7 Ki = 10000.0 nM 5.0 Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell me... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 15000.0 nM 4.82 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 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine