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Compound Detail

CHEMBL3407509

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CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc(C(=O)/C=C/c2ccc(O)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3407509
Phase Preclinical
Structure Type MOL
InChI Key ZARPXKRFICGFIU-DKRNDAMUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
7.44
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.20
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 C30H36O4
MW 460.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.60

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.09 5.09 8070.0 1
Unchecked
CHEMBL612545
 IC50 4.94 4.94 11510.0 1
HUVEC
CHEMBL613979
 IC50 4.45 4.45 35310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 8070.0 nM 5.09 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
Unchecked IC50 = 11510.0 nM 4.94 Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucop... 26351039
HUVEC IC50 = 35310.0 nM 4.45 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
26351039 10.1016/j.bmcl.2015.08.059 Unchecked 1

Data from ChEMBL 36 via Core Engine