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Compound Detail

CHEMBL125287

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COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125287
Phase Preclinical
Structure Type MOL
InChI Key DYUXFZOEYWGGGZ-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
3.48
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17FO6
MW 360.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 110.0 nM 6.96 Inhibitory activity against K562 human chronic myelogenous leukemia cell line us... 14552774

Literature References

PubMed DOI Target Context # Activities
14552774 10.1016/j.bmcl.2003.07.003 K562 4
14552774 10.1016/j.bmcl.2003.07.003 Tubulin alpha chain 1

Data from ChEMBL 36 via Core Engine