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Compound Detail

CHEMBL3408350

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COc1ccc(/C=C/C(=O)c2cc(C/C=C(\C)CCC=C(C)C)c(OC)cc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408350
Phase Preclinical
Structure Type MOL
InChI Key IUMSQUFJEQXLKS-WGEGVIJPSA-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 1.05

Activity Summary

IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.33 5.33 4640.0 1
HUVEC
CHEMBL613979
 IC50 4.11 4.11 78010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4640.0 nM 5.33 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 78010.0 nM 4.11 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 3
25590864 10.1016/j.ejmech.2015.01.007 HUVEC 1

Data from ChEMBL 36 via Core Engine