Compound Detail
CHEMBL2018036
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COc1cc(OC)c(OC)cc1/C=C1\C(=O)c2cc(OC)c(OC)c(OC)c2C1c1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL2018036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPLWATOTHBAQEC-ZDLGFXPLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
5.18
ALogP
10
HBA
0
HBD
100.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.38
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4210.0 | nM | 5.38 | Inhibition of tubulin polymerization after 1 hr by spectrophotometric analysis | 22472045 |
| MCF7 | IC50 | = | 56500.0 | nM | 4.25 | Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay | 22472045 |
| THP-1 | IC50 | = | 81500.0 | nM | 4.09 | Cytotoxicity against human THP1 cells after 48 hrs by SRB assay | 22472045 |
| A549 | IC50 | = | 87200.0 | nM | 4.06 | 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