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Compound Detail

CHEMBL510925

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O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510925
Phase Preclinical
Structure Type MOL
InChI Key SWIQAZUVDVNREF-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.96
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14O4
MW 342.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.25

Activity Summary

IC50 7 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.8 6.8 160.0 1
SK-OV-3
CHEMBL614925
 IC50 6.8 6.8 160.0 1
SF-268
CHEMBL613977
 IC50 6.66 6.66 220.0 1
RKO
CHEMBL614879
 IC50 6.62 6.62 240.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.57 6.57 270.0 1
NCI-H460
CHEMBL396
 IC50 6.37 6.37 430.0 1
Tubulin
CHEMBL2111354
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 160.0 nM 6.8 Antiproliferative activity against human K562 cells after 48 hrs 19220018
SK-OV-3 IC50 = 160.0 nM 6.8 Antiproliferative activity against human SKOV3 cells by XTT assay 19220018
SF-268 IC50 = 220.0 nM 6.66 Antiproliferative activity against human SF268 cells by XTT assay 19220018
RKO IC50 = 240.0 nM 6.62 Antiproliferative activity against human RKO cells by XTT assay 19220018
NON-PROTEIN TARGET IC50 = 270.0 nM 6.57 Antiproliferative activity against human KB/HeLa cells by XTT assay 19220018
NCI-H460 IC50 = 430.0 nM 6.37 Antiproliferative activity against human NCI-H460 cells by XTT assay 19220018
Tubulin IC50 = 2600.0 nM 5.58 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetric as... 19220018

Literature References

PubMed DOI Target Context # Activities
19220018 10.1021/jm801338r RKO 2
19220018 10.1021/jm801338r K562 1
19220018 10.1021/jm801338r Tubulin 1
19220018 10.1021/jm801338r NON-PROTEIN TARGET 1
19220018 10.1021/jm801338r SK-OV-3 1
19220018 10.1021/jm801338r SF-268 1
19220018 10.1021/jm801338r NCI-H460 1

Data from ChEMBL 36 via Core Engine