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Compound Detail

CHEMBL2017902

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COc1ccc(/C=C2\C(=O)c3cc(OC)c(OC)c(OC)c3C2c2cc(OC)c(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017902
Phase Preclinical
Structure Type MOL
InChI Key BLFZAGYZMVKWSL-WQRHYEAKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
5.17
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32O9
MW 536.58
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.34

Activity Summary

IC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.21 6.21 620.0 1
THP-1
CHEMBL614245
 IC50 4.21 4.21 62000.0 1
MCF7
CHEMBL387
 IC50 4.09 4.09 80800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 620.0 nM 6.21 Inhibition of tubulin polymerization after 1 hr by spectrophotometric analysis 22472045
THP-1 IC50 = 62000.0 nM 4.21 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 22472045
MCF7 IC50 = 80800.0 nM 4.09 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 22472045

Literature References

PubMed DOI Target Context # Activities
22472045 10.1016/j.bmc.2012.02.057 THP-1 1
22472045 10.1016/j.bmc.2012.02.057 A549 1
22472045 10.1016/j.bmc.2012.02.057 Unchecked 1
22472045 10.1016/j.bmc.2012.02.057 MCF7 1
22472045 10.1016/j.bmc.2012.02.057 HCT-116 1

Data from ChEMBL 36 via Core Engine