Compound Detail
CHEMBL382453
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COc1cc(/C=C\Cc2cc(OP(=O)([O-])[O-])c3ccsc3c2)cc(OC)c1OC.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL382453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JONLKVJHYKJNHX-WNCVTPEDSA-L |
| Parent Compound | CHEMBL2069146 |
| Active Moiety | CHEMBL2069146 |
9
Targets
10
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
4.65
ALogP
6
HBA
2
HBD
94.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| MCF7-DOX CHEMBL614326 | IC50 | 6.31 | 6.31 | 487.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.3 | 6.21 | 500.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.19 | 6.19 | 639.0 | 1 |
| BMEC CHEMBL613880 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| MeWo CHEMBL613300 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 282430.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 282630.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 319.6 | μg/mL | Mus musculus |
| T1/2 | 1.32 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 83.0 | nM | 7.08 | Antiproliferative activity against human HUVEC | 16722633 |
| MCF7-DOX | IC50 | = | 487.0 | nM | 6.31 | Antiproliferative activity against doxorubicin-resistant human MCF7-dx cells | 16722633 |
| A2780 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human A2780 cells | 16722633 |
| NCI-H460 | IC50 | = | 620.0 | nM | 6.21 | Antiproliferative activity against human H460 cells | 16722633 |
| BMEC | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against bovine BMEC | 16722633 |
| MCF7 | IC50 | = | 639.0 | nM | 6.19 | Antiproliferative activity against human MCF7 cells | 16722633 |
| A2780 | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against doxorubicin-resistant human A2780-dx cells | 16722633 |
| MeWo | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human MeWo cells | 16722633 |
| IGROV-1 | IC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against human IGROV1 cells | 16722633 |
| HCT-116 | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human HCT116 cells | 16722633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722633 | 10.1021/jm0510732 | Mus musculus | 7 |
| 16722633 | 10.1021/jm0510732 | NCI-H460 | 2 |
| 16722633 | 10.1021/jm0510732 | A2780 | 2 |
| 16722633 | 10.1021/jm0510732 | BMEC | 1 |
| 16722633 | 10.1021/jm0510732 | HUVEC | 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