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Compound Detail

CHEMBL2177546

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CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177546
Phase Preclinical
Structure Type MOL
InChI Key JPNUKJAOPRHHRY-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
4.23
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.85
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 C20H22N2O
MW 306.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.14

Activity Summary

Ki 3 meas. best 8.89
EC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.89 8.89 1.3 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.09 8.09 8.2 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.77 7.77 17.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 7.0 7.0 100.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.74 6.74 183.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.3 nM 8.89 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8.2 nM 8.09 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 17.0 nM 7.77 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 100.0 nM 7.0 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 183.0 nM 6.74 Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 5
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 3
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine