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Compound Detail

CHEMBL5417751

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CC[N+](CC)(CC)CCOc1ccc(-c2ccc3[nH]ccc3c2)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417751
Phase Preclinical
Structure Type MOL
InChI Key RFRUVFHOSKWMLH-UHFFFAOYSA-M
Parent Compound CHEMBL5499482
Active Moiety CHEMBL5499482
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
5.09
ALogP
1
HBA
1
HBD
25.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29IN2O
MW 464.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.33

Activity Summary

IC50 3 meas. best 5.73
Ki 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.72 7.72 19.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.75 6.75 177.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.73 5.715 1860.0 2
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 5.09 5.09 8130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 19.0 nM 7.72 Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in hu... 36526469
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 177.0 nM 6.75 Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) express... 36526469
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1860.0 nM 5.73 Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xen... 36526469
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2010.0 nM 5.7 Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xen... 36526469
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 8130.0 nM 5.09 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 3
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 Neuronal acetylcholine receptor; alpha9/alpha10 1
36526469 10.1021/acs.jmedchem.2c01256 Unchecked 1

Data from ChEMBL 36 via Core Engine