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Compound Detail

CHEMBL3037927

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O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3037927
Phase Preclinical
Structure Type MOL
InChI Key VHNSVCKCMBYGSB-OWUUHHOZSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

179.3
MW (Da)
1.21
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17NO
MW 179.26
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.38

Activity Summary

Ki 3 meas. best 9.3
EC50 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.3 9.3 0.5 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.75 7.75 18.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.16 7.16 70.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.85 6.85 140.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.5 nM 9.3 Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... 23692872
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 18.0 nM 7.75 Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 70.0 nM 7.16 Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... 23692872
Neuronal acetylcholine receptor subunit alpha-7 Ki = 140.0 nM 6.85 Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell me... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 930.0 nM 6.03 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