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Compound Detail

CHEMBL3597222

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COc1cc(C(=O)c2c(-c3ccccc3)[nH]c3c(OC)cccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597222
Phase Preclinical
Structure Type MOL
InChI Key ACPMPJJIZOFLRI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.10
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.42
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 C25H23NO5
MW 417.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.11

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
Tubulin
CHEMBL2095182
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 200.0 nM 6.7 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... 26132075
Tubulin IC50 = 1800.0 nM 5.75 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