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Compound Detail

CHEMBL4786729

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CCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786729
Phase Preclinical
Structure Type MOL
InChI Key SNUWALGCCFNZBV-HMMKTVFPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
5.80
ALogP
6
HBA
2
HBD
84.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N2O4
MW 452.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11100.0 nM 4.96 Cytotoxicity against human K562/4 cells assessed as reduction in cell viability ... 32403017

Literature References

PubMed DOI Target Context # Activities
32403017 10.1016/j.ejmech.2020.112331 Unchecked 2

Data from ChEMBL 36 via Core Engine