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Compound Detail

CHEMBL2151440

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COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151440
Phase Preclinical
Structure Type MOL
InChI Key GUUAJKBOCMZUJW-IBGZPJMESA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.93
ALogP
4
HBA
1
HBD
54.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O3
MW 376.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

Ki 6 meas. best 7.58
EC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.58 7.358 26.0 5
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 7.22 7.22 60.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 5.52 5.52 3000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 26.0 nM 7.58 Binding Assay: The [3H]-methyllycaconitine binding assay is a modification of th... -
Neuronal acetylcholine receptor subunit alpha-7 Ki = 26.0 nM 7.58 The [3H]-methyllycaconitine binding assay: Rat brain tissue (hippocampus or whol... -
5-hydroxytryptamine receptor 3A Ki = 60.0 nM 7.22 Binding affinity to human recombinant 5HT3 receptor 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 62.0 nM 7.21 Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 62.0 nM 7.21 Binding Assay: The [3H]-methyllycaconitine binding assay is a modification of th... -
Neuronal acetylcholine receptor subunit alpha-7 Ki = 62.0 nM 7.21 The [3H]-methyllycaconitine binding assay: Rat brain tissue (hippocampus or whol... -
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 3000.0 nM 5.52 Agonist activity at rat recombinant alpha7 nAChR 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 5500.0 nM 5.26 Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte 21919481

Literature References

PubMed DOI Target Context # Activities
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 3
21919481 10.1021/jm2007672 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine