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Compound Detail

CHEMBL314534

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COc1ccc(-c2oc3cc(OC)ccc3c2Cc2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314534
Phase Preclinical
Structure Type MOL
InChI Key AAESAZREXMYQDK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.73
ALogP
6
HBA
0
HBD
59.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O6
MW 434.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
Tubulin
CHEMBL2094134
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 400.0 nM 6.4 Inhibitory concentration against the growth of MCF-7 human breast carcinoma cell... 12036378
Tubulin IC50 = 2500.0 nM 5.6 Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 de... 12036378

Literature References

PubMed DOI Target Context # Activities
12036378 10.1021/jm020077t Tubulin 2
12036378 10.1021/jm020077t MCF7 1

Data from ChEMBL 36 via Core Engine