Compound Detail
CHEMBL4226342
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COc1cc2c(O[C@@H]3O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Basic Information
| ChEMBL ID | CHEMBL4226342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEUPVNIPBSNYQL-JEHIEQBDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
696.6
MW (Da)
3.34
ALogP
16
HBA
0
HBD
186.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by CellTiter96 AQueous ... | 29656990 |
| HT-29 | IC50 | = | 43.0 | nM | 7.37 | Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay | 29656990 |
| Unchecked | IC50 | = | 690.0 | nM | 6.16 | Cytotoxicity against human K/VP.5 cells after 72 hrs by CellTiter96 AQueous one ... | 29656990 |
| K562 | IC50 | = | 720.0 | nM | 6.14 | Cytotoxicity against human etoposide-sensitive K562 cells after 72 hrs by CellTi... | 29656990 |
| MDA-MB-231 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by CellTiter96 AQueous ... | 29656990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29656990 | 10.1016/j.bmc.2018.03.033 | Unchecked | 3 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | HT-29 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | OVCAR-3 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | MDA-MB-435 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | MDA-MB-231 | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | DNA topoisomerase 2-alpha | 1 |
| 29656990 | 10.1016/j.bmc.2018.03.033 | K562 | 1 |
Data from ChEMBL 36 via Core Engine