Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4280452

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280452
Phase Preclinical
Structure Type MOL
InChI Key KTDBKCRZBFSZBP-CALJPSDSSA-M
Parent Compound CHEMBL4301265
Active Moiety CHEMBL4301265
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
5.91
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38INO3
MW 539.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.04

Activity Summary

IC50 6 meas. best 7.92
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha9/alpha10
CHEMBL2109238
 IC50 7.92 7.92 11.9 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 7.61 7.61 24.3 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.52 6.52 305.0 1
U-87 MG
CHEMBL614247
 IC50 6.24 6.24 570.0 1
A549
CHEMBL392
 IC50 5.48 5.48 3300.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.96 4.96 11000.0 1
Astrocyte
CHEMBL5314311
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha9/alpha10 IC50 = 11.9 nM 7.92 Antagonist activity at human alpha9alpha10 nACHR expressed in xenopous laevis oo... 30403486
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 24.3 nM 7.61 Antagonist activity at human alpha7 nACHR expressed in xenopous laevis oocyte as... 30403486
Neuronal acetylcholine receptor subunit alpha-7 Ki = 305.0 nM 6.52 Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in h... 30403486
U-87 MG IC50 = 570.0 nM 6.24 Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay 30403486
A549 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 30403486
SH-SY5Y IC50 = 11000.0 nM 4.96 Antiproliferative activity against human SH-SY5Y cells after 72 hrs by MTS assay 30403486
Astrocyte IC50 = 22000.0 nM 4.66 Cytotoxicity against mouse astrocytes assessed as reduction in cell viability af... 30403486

Literature References

PubMed DOI Target Context # Activities
30403486 10.1021/acs.jmedchem.8b01052 U-87 MG 5
30403486 10.1021/acs.jmedchem.8b01052 Neuronal acetylcholine receptor subunit alpha-7 2
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

Data from ChEMBL 36 via Core Engine