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Compound Detail

CHEMBL3408349

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

Basic Information

ChEMBL ID CHEMBL3408349
Phase Preclinical
Structure Type MOL
InChI Key UQPXNSHFJDBRBX-UKTHLTGXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.12
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O4
MW 366.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.72

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.52 5.52 3040.0 1
HUVEC
CHEMBL613979
 IC50 4.34 4.34 45580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 3040.0 nM 5.52 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 45580.0 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 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