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Compound Detail

CHEMBL2177541

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COc1cncc(C2=CC3CNCC(C2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177541
Phase Preclinical
Structure Type MOL
InChI Key YSVOMDFBWJGXEL-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.10
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.84
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 C14H18N2O
MW 230.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.08

Activity Summary

EC50 3 meas. best 7.31
Ki 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.52 9.52 0.3 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.34 8.34 4.6 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.84 7.84 14.3 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.31 7.295 49.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.98 6.98 105.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.3 nM 9.52 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4.6 nM 8.34 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 14.3 nM 7.84 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 49.0 nM 7.31 Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 53.0 nM 7.28 Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 105.0 nM 6.98 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 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