Compound Detail
CHEMBL3594276
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COc1ccc(/C=C2\OC(=O)C=C2[C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
Basic Information
| ChEMBL ID | CHEMBL3594276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTMWHHJOAQFPEG-KPKWJCCCSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
899.1
MW (Da)
4.27
ALogP
15
HBA
6
HBD
212.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 CHEMBL3885640 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL1807 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.21 | 4.21 | 61400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.11 | 4.11 | 78300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of... | 26122772 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi re... | 26122772 |
| HeLa | IC50 | = | 61400.0 | nM | 4.21 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 26122772 |
| ADMET | IC50 | = | 78300.0 | nM | 4.11 | Cytotoxicity against human WI-26 VA4 cells after 48 hrs by MTT assay | 26122772 |
| NON-PROTEIN TARGET | IC50 | = | 79000.0 | nM | 4.1 | Cytotoxicity against human RKO-AS45-1 cells after 48 hrs by MTT assay | 26122772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26122772 | 10.1016/j.bmc.2015.06.028 | HeLa | 2 |
| 26122772 | 10.1016/j.bmc.2015.06.028 | NON-PROTEIN TARGET | 1 |
| 26122772 | 10.1016/j.bmc.2015.06.028 | ADMET | 1 |
| 26122772 | 10.1016/j.bmc.2015.06.028 | Unchecked | 1 |
| 26122772 | 10.1016/j.bmc.2015.06.028 | Sodium/potassium-transporting ATPase subunit alpha-1 | 1 |
| 26122772 | 10.1016/j.bmc.2015.06.028 | Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 | 1 |
| 26122772 | 10.1016/j.bmc.2015.06.028 | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine