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Compound Detail

CHEMBL3331598

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C[N+]1(CCOc2cc(O)c3c(=O)c4ccccc4oc3c2)CCCC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331598
Phase Preclinical
Structure Type MOL
InChI Key XFJJFSQVRFABSC-UHFFFAOYSA-N
Parent Compound CHEMBL3558341
Active Moiety CHEMBL3558341
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.27
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22INO4
MW 467.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.60

Activity Summary

IC50 2 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CNE
CHEMBL613824
 IC50 4.18 4.18 65880.0 1
MGC-803
CHEMBL3706566
 IC50 4.08 4.08 83340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CNE IC50 = 65880.0 nM 4.18 Antiproliferative activity against human CNE cells assessed as inhibition of cel... 25113877
MGC-803 IC50 = 83340.0 nM 4.08 Antiproliferative activity against human MGC803 cells assessed as inhibition of ... 25113877

Literature References

PubMed DOI Target Context # Activities
25113877 10.1016/j.ejmech.2014.07.076 A549 1
25113877 10.1016/j.ejmech.2014.07.076 MGC-803 1
25113877 10.1016/j.ejmech.2014.07.076 NON-PROTEIN TARGET 1
25113877 10.1016/j.ejmech.2014.07.076 CNE 1

Data from ChEMBL 36 via Core Engine