Compound Detail
CHEMBL2018033
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COc1ccc(/C=C2\C(=O)c3cc(OC)c(OC)c(OC)c3C2c2cc(OC)c(OC)c(OC)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL2018033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DESMVWYFMXDFQN-ODLFYWEKSA-N |
4
Targets
4
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 |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay | 22472045 |
| Unchecked | IC50 | = | 3040.0 | nM | 5.52 | Inhibition of tubulin polymerization after 1 hr by spectrophotometric analysis | 22472045 |
| HCT-116 | IC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay | 22472045 |
| A549 | IC50 | = | 71600.0 | nM | 4.14 | Cytotoxicity against human A549 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