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Compound Detail

CHEMBL5182114

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C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182114
Phase Preclinical
Structure Type MOL
InChI Key QKBJZXRBCXKJCP-USRGLUTNSA-M
Parent Compound CHEMBL5221565
Active Moiety CHEMBL5221565
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

320.5
MW (Da)
4.47
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26INO
MW 447.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.59

Activity Summary

Ki 3 meas. best 8.72
IC50 1 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.72 8.72 1.9 1
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 7.98 7.98 10.4 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.02 7.02 95.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.61 6.61 248.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.9 nM 8.72 Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK29... 35834819
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 10.4 nM 7.98 Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis ooc... 35834819
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 95.0 nM 7.02 Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP... 35834819
Neuronal acetylcholine receptor subunit alpha-7 Ki = 248.0 nM 6.61 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 4
35834819 10.1021/acs.jmedchem.2c00746 Neuronal acetylcholine receptor; alpha9/alpha10 3
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