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Compound Detail

CHEMBL5441075

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CN(C)CCCn1c2ccccc2c2cc(/C=C/c3oc4ccccc4[n+]3C)ccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5441075
Phase Preclinical
Structure Type MOL
InChI Key PEMGQLGMUQTWND-UHFFFAOYSA-M
Parent Compound CHEMBL5500236
Active Moiety CHEMBL5500236
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
5.49
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28IN3O
MW 537.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.33 5.33 4700.0 1
HepG2
CHEMBL395
 IC50 5.23 5.23 5900.0 1
NCM460
CHEMBL4483264
 IC50 4.45 4.45 35600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4700.0 nM 5.33 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37036951
HepG2 IC50 = 5900.0 nM 5.23 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
NCM460 IC50 = 35600.0 nM 4.45 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