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Compound Detail

CHEMBL3408344

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

Basic Information

ChEMBL ID CHEMBL3408344
Phase Preclinical
Structure Type MOL
InChI Key YKYOGHVXNQJRMO-MDYMZRMFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 2 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.97 4.97 10650.0 1
HUVEC
CHEMBL613979
 IC50 4.43 4.43 37280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 10650.0 nM 4.97 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 37280.0 nM 4.43 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