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Compound Detail

CHEMBL5401465

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C[n+]1c(/C=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)sc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401465
Phase Preclinical
Structure Type MOL
InChI Key HBAKTDMXIXGQME-UHFFFAOYSA-M
Parent Compound CHEMBL5498672
Active Moiety CHEMBL5498672
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
7.05
ALogP
2
HBA
0
HBD
8.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23IN2S
MW 558.49
Aromatic Rings 6
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.39 5.39 4100.0 1
HepG2
CHEMBL395
 IC50 5.13 5.13 7400.0 1
NCM460
CHEMBL4483264
 IC50 4.34 4.34 45600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4100.0 nM 5.39 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37036951
HepG2 IC50 = 7400.0 nM 5.13 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
NCM460 IC50 = 45600.0 nM 4.34 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