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Compound Detail

CHEMBL90441

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COc1ccc2c(C(O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90441
Phase Preclinical
Structure Type MOL
InChI Key ZYLXYCHDBYWVOA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.93
ALogP
8
HBA
2
HBD
99.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O8
MW 466.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.56

Activity Summary

IC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.25 6.25 560.0 1
Tubulin
CHEMBL2094134
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 560.0 nM 6.25 Inhibitory concentration against the growth of MCF-7 human breast carcinoma cell... 12036378
Tubulin IC50 = 8800.0 nM 5.06 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