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Compound Detail

CHEMBL5408674

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CN(C)CCCn1c2ccccc2c2cc(/C=C/c3[se]c4ccccc4[n+]3C)ccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408674
Phase Preclinical
Structure Type MOL
InChI Key ZJKFHLLYCGRCFG-UHFFFAOYSA-M
Parent Compound CHEMBL5499116
Active Moiety CHEMBL5499116
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28IN3Se
MW 600.41

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.82 4.82 15000.0 1
HepG2
CHEMBL395
 IC50 4.58 4.58 26200.0 1
NCM460
CHEMBL4483264
 IC50 4.06 4.06 87700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 15000.0 nM 4.82 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37036951
HepG2 IC50 = 26200.0 nM 4.58 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
NCM460 IC50 = 87700.0 nM 4.06 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