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Compound Detail

CHEMBL3408342

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CC(C)=CCC/C(C)=C/Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408342
Phase Preclinical
Structure Type MOL
InChI Key RRYKPKZXWKXEML-IREPQDAWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.93
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.64

Activity Summary

IC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.36 5.36 4330.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16310.0 1
HUVEC
CHEMBL613979
 IC50 4.52 4.52 30180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4330.0 nM 5.36 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
Unchecked IC50 = 16310.0 nM 4.79 Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucop... 26351039
HUVEC IC50 = 30180.0 nM 4.52 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
26351039 10.1016/j.bmcl.2015.08.059 Unchecked 1

Data from ChEMBL 36 via Core Engine