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Compound Detail

CHEMBL3331601

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C[N+]1(CCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)CCCC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331601
Phase Preclinical
Structure Type MOL
InChI Key YJGDPSDFIOHROR-UHFFFAOYSA-N
Parent Compound CHEMBL3558291
Active Moiety CHEMBL3558291
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.44
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28INO4
MW 509.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.55

Activity Summary

IC50 3 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CNE
CHEMBL613824
 IC50 5.41 5.41 3880.0 1
A549
CHEMBL392
 IC50 4.97 4.97 10710.0 1
MGC-803
CHEMBL3706566
 IC50 4.89 4.89 12730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CNE IC50 = 3880.0 nM 5.41 Antiproliferative activity against human CNE cells assessed as inhibition of cel... 25113877
A549 IC50 = 10710.0 nM 4.97 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 25113877
MGC-803 IC50 = 12730.0 nM 4.89 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 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
25113877 10.1016/j.ejmech.2014.07.076 A549 1

Data from ChEMBL 36 via Core Engine