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Compound Detail

CHEMBL3037928

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O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3037928
Phase Preclinical
Structure Type MOL
InChI Key NZYPTMVAFUKKKD-OWUUHHOZSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

205.3
MW (Da)
1.71
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.75
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 C12H15NO2
MW 205.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.21

Activity Summary

Ki 3 meas. best 7.89
EC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.89 7.89 13.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.8 5.8 1600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.66 5.66 2200.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.47 5.47 3400.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 13.0 nM 7.89 Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... 23692872
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1600.0 nM 5.8 Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2200.0 nM 5.66 Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... 23692872
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3400.0 nM 5.47 Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell me... 23692872
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 11000.0 nM 4.96 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