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Compound Detail

CHEMBL3597204

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COc1ccc2[nH]c(-c3ccccc3)c(Cc3cc(OC)c(OC)c(OC)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597204
Phase Preclinical
Structure Type MOL
InChI Key XGKXJYIZUOJWBW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
5.46
ALogP
4
HBA
1
HBD
52.7
PSA (Ų)
0.45
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 C25H25NO4
MW 403.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.0 7.0 100.0 1
Tubulin
CHEMBL2095182
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 100.0 nM 7.0 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... 26132075
Tubulin IC50 = 3500.0 nM 5.46 Inhibition of tubulin (unknown origin) assembly preincubated for 15 mins followe... 26132075

Literature References

PubMed DOI Target Context # Activities
26132075 10.1021/acs.jmedchem.5b00310 Tubulin 2
26132075 10.1021/acs.jmedchem.5b00310 MCF7 1

Data from ChEMBL 36 via Core Engine