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Compound Detail

CHEMBL5393773

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C[N+]1(C)CC[C@@H](Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5393773
Phase Preclinical
Structure Type MOL
InChI Key JQGWPESISLPZSH-FSRHSHDFSA-M
Parent Compound CHEMBL5498658
Active Moiety CHEMBL5498658
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.06
ALogP
1
HBA
1
HBD
25.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23IN2O
MW 434.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.12

Activity Summary

IC50 3 meas. best 5.97
Ki 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 9.0 9.0 1.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.44 6.44 365.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.97 5.96 1070.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.29 5.29 5100.0 1
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1.0 nM 9.0 Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in hu... 36526469
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 365.0 nM 6.44 Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) express... 36526469
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1070.0 nM 5.97 Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xen... 36526469
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1120.0 nM 5.95 Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xen... 36526469
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5100.0 nM 5.29 Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) express... 36526469
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 15900.0 nM 4.8 Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis ooc... 36526469

Literature References

PubMed DOI Target Context # Activities
36526469 10.1021/acs.jmedchem.2c01256 Neuronal acetylcholine receptor subunit alpha-7 10
36526469 10.1021/acs.jmedchem.2c01256 Neuronal acetylcholine receptor; alpha9/alpha10 5
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