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Compound Detail

CHEMBL5559072

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CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3cccc(C)c3)cc2)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559072
Phase Preclinical
Structure Type MOL
InChI Key JTLLUXHWCVWJJT-UHFFFAOYSA-N
Parent Compound CHEMBL6070514
Active Moiety CHEMBL6070514
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.92
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30IN3O
MW 479.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.33

Activity Summary

EC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 EC50 6.21 6.21 610.0 1
Neuronal acetylcholine receptor subunit alpha-9
CHEMBL2184
 EC50 5.89 5.89 1280.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha9/alpha10 EC50 = 610.0 nM 6.21 Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocyte... 38748608
Neuronal acetylcholine receptor subunit alpha-9 EC50 = 1280.0 nM 5.89 Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes asses... 38748608
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 1300.0 nM 5.89 Partial agonist activity at human alpha7 nAChR expressed as xenopus laevis oocyt... 38748608

Literature References

PubMed DOI Target Context # Activities
38748608 10.1021/acs.jmedchem.3c02429 Neuronal acetylcholine receptor subunit alpha-7 3
38748608 10.1021/acs.jmedchem.3c02429 Neuronal acetylcholine receptor subunit alpha-9 2
38748608 10.1021/acs.jmedchem.3c02429 Neuronal acetylcholine receptor; alpha9/alpha10 2
38748608 10.1021/acs.jmedchem.3c02429 Neuronal acetylcholine receptor; alpha4/beta2 2
38748608 10.1021/acs.jmedchem.3c02429 Neuronal acetylcholine receptor; alpha3/beta4 2
38748608 10.1021/acs.jmedchem.3c02429 Unchecked 2

Data from ChEMBL 36 via Core Engine