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Compound Detail

CHEMBL5416924

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CCn1c2ccccc2c2cc(/C=C/c3[se]c4ccc5ccccc5c4[n+]3C)ccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416924
Phase Preclinical
Structure Type MOL
InChI Key ZWOXXVCEECNUOB-UHFFFAOYSA-M
Parent Compound CHEMBL5499342
Active Moiety CHEMBL5499342
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23IN2Se
MW 593.37

Activity Summary

IC50 3 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.35 5.35 4500.0 1
HCT-116
CHEMBL394
 IC50 5.05 5.05 9000.0 1
NCM460
CHEMBL4483264
 IC50 4.37 4.37 42500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4500.0 nM 5.35 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
HCT-116 IC50 = 9000.0 nM 5.05 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37036951
NCM460 IC50 = 42500.0 nM 4.37 Cytotoxicity against human NCM460 cells assessed as reduction in cell viability ... 37036951

Literature References

PubMed DOI Target Context # Activities
37036951 10.1021/acs.jmedchem.2c01808 HepG2 1
37036951 10.1021/acs.jmedchem.2c01808 HCT-116 1
37036951 10.1021/acs.jmedchem.2c01808 NCM460 1

Data from ChEMBL 36 via Core Engine