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Compound Detail

CHEMBL5190813

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C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190813
Phase Preclinical
Structure Type MOL
InChI Key LWXUOTSNAAEFIE-RRABGKBLSA-M
Parent Compound CHEMBL5222080
Active Moiety CHEMBL5222080
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.48
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26INO
MW 435.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.06

Activity Summary

Ki 3 meas. best 8.18
IC50 2 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 8.69 8.69 2.0 1
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 8.54 8.54 2.9 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.18 8.18 6.6 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.11 7.11 77.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2.04 nM 8.69 Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes as... 35834819
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 2.85 nM 8.54 Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis ooc... 35834819
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.6 nM 8.18 Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK29... 35834819
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 77.0 nM 7.11 Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP... 35834819
Neuronal acetylcholine receptor subunit alpha-7 Ki = 94.0 nM 7.03 Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH... 35834819

Literature References

PubMed DOI Target Context # Activities
35834819 10.1021/acs.jmedchem.2c00746 Neuronal acetylcholine receptor subunit alpha-7 2
35834819 10.1021/acs.jmedchem.2c00746 Neuronal acetylcholine receptor; alpha9/alpha10 2
35834819 10.1021/acs.jmedchem.2c00746 Neuronal acetylcholine receptor; alpha3/beta4 1
35834819 10.1021/acs.jmedchem.2c00746 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine