Compound Detail
CHEMBL2018041
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C2/C(=C/c3ccc(F)cc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2018041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZOCCKPKVYXGIX-WQRHYEAKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
5.29
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.17 | 5.37 | 680.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay | 22472045 |
| Unchecked | IC50 | = | 730.0 | nM | 6.14 | Inhibition of tubulin polymerization after 1 hr by spectrophotometric analysis | 22472045 |
| THP-1 | IC50 | = | 2880.0 | nM | 5.54 | Cytotoxicity against human THP1 cells after 48 hrs by SRB assay | 22472045 |
| A549 | IC50 | = | 26900.0 | nM | 4.57 | Cytotoxicity against human A549 cells after 48 hrs by SRB assay | 22472045 |
| MCF7 | IC50 | = | 27000.0 | nM | 4.57 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 36126323 |
| MDA-MB-231 | IC50 | = | 27000.0 | nM | 4.57 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 36126323 |
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 |
| 36126323 | 10.1021/acs.jmedchem.2c01150 | MCF7 | 1 |
| 36126323 | 10.1021/acs.jmedchem.2c01150 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine