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Compound Detail

CHEMBL3408345

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COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)c(CC=C(C)C)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408345
Phase Preclinical
Structure Type MOL
InChI Key MRIVQRRYEOIGFL-SFQUDFHCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
6.63
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34O4
MW 434.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.86

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.71 4.71 19330.0 1
HUVEC
CHEMBL613979
 IC50 4.44 4.44 36330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 19330.0 nM 4.71 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 36330.0 nM 4.44 Toxicity against HUVEC incubated for 48 hrs by MTT assay 25590864

Literature References

PubMed DOI Target Context # Activities
25590864 10.1016/j.ejmech.2015.01.007 K562 1
25590864 10.1016/j.ejmech.2015.01.007 HUVEC 1

Data from ChEMBL 36 via Core Engine