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Compound Detail

CHEMBL3408343

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CC(C)=CCC/C(C)=C\Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)c(C/C=C(\C)CCC=C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408343
Phase Preclinical
Structure Type MOL
InChI Key AZJYCSHTSBMARY-HIRKKJAXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
9.17
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H44O4
MW 528.73
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.31

Activity Summary

IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.5 4.5 31650.0 1
HUVEC
CHEMBL613979
 IC50 4.34 4.34 45700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 31650.0 nM 4.5 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 45700.0 nM 4.34 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