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Compound Detail

CHEMBL1164817

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COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164817
Phase Preclinical
Structure Type MOL
InChI Key ZHXUQFHOJDYUKE-PWHKKFIBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
4.31
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20O7
MW 432.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.81

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 7300.0 nM 5.14 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 20153559

Literature References

PubMed DOI Target Context # Activities
20153559 10.1016/j.ejmech.2010.01.060 HeLa 1
20153559 10.1016/j.ejmech.2010.01.060 No relevant target 1
20153559 10.1016/j.ejmech.2010.01.060 NON-PROTEIN TARGET 1
20153559 10.1016/j.ejmech.2010.01.060 ADMET 1

Data from ChEMBL 36 via Core Engine