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Compound Detail

CHEMBL5178473

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C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178473
Phase Preclinical
Structure Type MOL
InChI Key VUPBXVOBUWSAOS-BXZGFBCESA-M
Parent Compound CHEMBL5221452
Active Moiety CHEMBL5221452
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.08
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24INO
MW 421.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.36

Activity Summary

Ki 6 meas. best 8.03
IC50 5 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 8.83 7.245 1.5 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.03 8.03 9.3 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.64 7.64 23.0 2
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 7.44 7.44 36.5 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.57 5.57 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1.49 nM 8.83 Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes as... 35834819
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9.3 nM 8.03 Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK29... 35834819
Neuronal acetylcholine receptor subunit alpha-7 Ki = 23.0 nM 7.64 Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH... 35834819
Neuronal acetylcholine receptor subunit alpha-7 Ki = 23.0 nM 7.64 Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in hu... 36526469
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 36.5 nM 7.44 Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis ooc... 35834819
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2170.0 nM 5.66 Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xen... 36526469
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2700.0 nM 5.57 Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP... 35834819
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2700.0 nM 5.57 Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) express... 36526469

Literature References

PubMed DOI Target Context # Activities
36526469 10.1021/acs.jmedchem.2c01256 Neuronal acetylcholine receptor subunit alpha-7 7
36526469 10.1021/acs.jmedchem.2c01256 Neuronal acetylcholine receptor; alpha9/alpha10 5
35834819 10.1021/acs.jmedchem.2c00746 Neuronal acetylcholine receptor subunit alpha-7 3
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
36526469 10.1021/acs.jmedchem.2c01256 Neuronal acetylcholine receptor; alpha3/beta4 1
36526469 10.1021/acs.jmedchem.2c01256 Neuronal acetylcholine receptor; alpha4/beta2 1
36526469 10.1021/acs.jmedchem.2c01256 Unchecked 1

Data from ChEMBL 36 via Core Engine