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Compound Detail

CHEMBL3408352

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COc1ccc(/C=C/C(=O)c2ccc(OC)c(C/C=C(\C)CCC=C(C)C)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408352
Phase Preclinical
Structure Type MOL
InChI Key DYAMLAYKVSKXNZ-MHQDQBLBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
6.84
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
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 1.24

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.02 5.02 9580.0 1
HUVEC
CHEMBL613979
 IC50 4.42 4.42 37680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 9580.0 nM 5.02 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 37680.0 nM 4.42 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