Compound Detail
CHEMBL447029
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COc1ccc2c(ccc3c(-c4c(O)ccc5c4ccc4c(-c6c(O)cc(OC)c7c6ccc6cc(O)ccc67)c(O)cc(OC)c45)c(O)cc(OC)c32)c1
Basic Information
| ChEMBL ID | CHEMBL447029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVRKBDXVSOFXIN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
730.8
MW (Da)
10.50
ALogP
9
HBA
5
HBD
138.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-8 CHEMBL613510 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-8 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay | 16792409 |
| A2780 | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 16792409 |
| Bel-7402 | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay | 16792409 |
| BGC-823 | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay | 16792409 |
| MCF7 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 16792409 |
| A549 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 16792409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16792409 | 10.1021/np060087n | A549 | 1 |
| 16792409 | 10.1021/np060087n | A2780 | 1 |
| 16792409 | 10.1021/np060087n | Bel-7402 | 1 |
| 16792409 | 10.1021/np060087n | BGC-823 | 1 |
| 16792409 | 10.1021/np060087n | HCT-8 | 1 |
| 16792409 | 10.1021/np060087n | MCF7 | 1 |
| 16792409 | 10.1021/np060087n | WISH | 1 |
Data from ChEMBL 36 via Core Engine