Compound Detail
CHEMBL378110
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COc1ccc(C/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL378110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKXZEDRLNTYXJS-MWKZNRQPSA-L |
| Parent Compound | CHEMBL2069145 |
| Active Moiety | CHEMBL2069145 |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
3.45
ALogP
6
HBA
2
HBD
103.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7-DOX CHEMBL614326 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| MeWo CHEMBL613300 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| BMEC CHEMBL613880 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7-DOX | IC50 | = | 9.4 | nM | 8.03 | Antiproliferative activity against doxorubicin-resistant human MCF7-dx cells | 16722633 |
| MeWo | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human MeWo cells | 16722633 |
| HCT-116 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human HCT116 cells | 16722633 |
| A2780 | IC50 | = | 22.0 | nM | 7.66 | Antiproliferative activity against doxorubicin-resistant human A2780-dx cells | 16722633 |
| MCF7 | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human MCF7 cells | 16722633 |
| HUVEC | IC50 | = | 34.0 | nM | 7.47 | Antiproliferative activity against human HUVEC | 16722633 |
| NCI-H460 | IC50 | = | 37.0 | nM | 7.43 | Antiproliferative activity against human H460 cells | 16722633 |
| BMEC | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against bovine BMEC | 16722633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722633 | 10.1021/jm0510732 | A2780 | 2 |
| 16722633 | 10.1021/jm0510732 | BMEC | 1 |
| 16722633 | 10.1021/jm0510732 | HUVEC | 1 |
| 16722633 | 10.1021/jm0510732 | NCI-H460 | 1 |
| 16722633 | 10.1021/jm0510732 | HCT-116 | 1 |
| 16722633 | 10.1021/jm0510732 | MeWo | 1 |
| 16722633 | 10.1021/jm0510732 | MCF7 | 1 |
| 16722633 | 10.1021/jm0510732 | MCF7-DOX | 1 |
| 16722633 | 10.1021/jm0510732 | IGROV-1 | 1 |
Data from ChEMBL 36 via Core Engine