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Compound Detail

CHEMBL327414

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COc1ccc2c(-c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O)c3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327414
Phase Preclinical
Structure Type MOL
InChI Key FHRAKPFENUFSKR-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.25
ALogP
6
HBA
2
HBD
82.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO6
MW 435.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.32

Activity Summary

IC50 4 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.43 6.43 370.0 2
Tubulin
CHEMBL2094134
 IC50 5.39 5.39 4100.0 1
Tubulin
CHEMBL2095182
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 370.0 nM 6.43 Inhibitory concentration against the growth of MCF-7 human breast carcinoma cell... 12036378
MCF7 IC50 = 370.0 nM 6.43 Growth inhibition of human MCF7 cells assessed as G2/M DNA content after 48 hrs 15566282
Tubulin IC50 = 4100.0 nM 5.39 Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 de... 12036378
Tubulin IC50 = 4100.0 nM 5.39 Inhibition of tubulin polymerization 15566282

Literature References

PubMed DOI Target Context # Activities
12036378 10.1021/jm020077t Tubulin 2
15566282 10.1021/jm049360d Tubulin 2
12036378 10.1021/jm020077t MCF7 1
15566282 10.1021/jm049360d MCF7 1

Data from ChEMBL 36 via Core Engine