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Compound Detail

CHEMBL4291079

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CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291079
Phase Preclinical
Structure Type MOL
InChI Key CAKFDDIAFHTZIJ-WPDLWGESSA-M
Parent Compound CHEMBL4302714
Active Moiety CHEMBL4302714
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
5.89
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34INO
MW 479.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.11

Activity Summary

IC50 6 meas. best 8.3
Ki 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 8.3 8.3 5.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 8.19 8.19 6.5 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.73 6.73 186.0 1
U-87 MG
CHEMBL614247
 IC50 5.75 5.75 1800.0 1
A549
CHEMBL392
 IC50 5.46 5.46 3500.0 1
Astrocyte
CHEMBL5314311
 IC50 4.7 4.7 20000.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 5.0 nM 8.3 Antagonist activity at human alpha9alpha10 nACHR expressed in xenopous laevis oo... 30403486
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 6.5 nM 8.19 Antagonist activity at human alpha7 nACHR expressed in xenopous laevis oocyte as... 30403486
Neuronal acetylcholine receptor subunit alpha-7 Ki = 186.0 nM 6.73 Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in h... 30403486
U-87 MG IC50 = 1800.0 nM 5.75 Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay 30403486
A549 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 30403486
Astrocyte IC50 = 20000.0 nM 4.7 Cytotoxicity against mouse astrocytes assessed as reduction in cell viability af... 30403486
SH-SY5Y IC50 = 31000.0 nM 4.51 Antiproliferative activity against human SH-SY5Y cells after 72 hrs by MTS assay 30403486

Literature References

PubMed DOI Target Context # Activities
30403486 10.1021/acs.jmedchem.8b01052 U-87 MG 6
30403486 10.1021/acs.jmedchem.8b01052 Neuronal acetylcholine receptor subunit alpha-7 2
30403486 10.1021/acs.jmedchem.8b01052 Neuronal acetylcholine receptor; alpha4/beta2 1
30403486 10.1021/acs.jmedchem.8b01052 Neuronal acetylcholine receptor; alpha9/alpha10 1
30403486 10.1021/acs.jmedchem.8b01052 A549 1
30403486 10.1021/acs.jmedchem.8b01052 SH-SY5Y 1
30403486 10.1021/acs.jmedchem.8b01052 Astrocyte 1
30403486 10.1021/acs.jmedchem.8b01052 ADMET 1

Data from ChEMBL 36 via Core Engine