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Compound Detail

CHEMBL5439102

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C(=C/c1nc2ccccc2o1)\c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439102
Phase Preclinical
Structure Type MOL
InChI Key WCEDFGCBEVNWAU-BMRADRMJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
7.15
ALogP
3
HBA
0
HBD
31.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20N2O
MW 400.48
Aromatic Rings 6
Heavy Atoms 31
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.24 5.24 5700.0 1
HCT-116
CHEMBL394
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
HCT-116 IC50 = 25900.0 nM 4.59 Cytotoxicity against human HCT-116 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