Compound Detail
CHEMBL3594280
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C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7cccc([N+](=O)[O-])c7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3594280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHHJGGLFTSGUPZ-REODVXNFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
914.0
MW (Da)
4.17
ALogP
16
HBA
6
HBD
246.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 CHEMBL3885640 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL1807 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.38 | 4.38 | 41300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.36 | 4.36 | 44100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.19 | 4.19 | 65200.0 | 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 | = | 4000.0 | nM | 5.4 | Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of... | 26122772 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi re... | 26122772 |
| NON-PROTEIN TARGET | IC50 | = | 41300.0 | nM | 4.38 | Cytotoxicity against human RKO-AS45-1 cells after 48 hrs by MTT assay | 26122772 |
| ADMET | IC50 | = | 44100.0 | nM | 4.36 | Cytotoxicity against human WI-26 VA4 cells after 48 hrs by MTT assay | 26122772 |
| HeLa | IC50 | = | 65200.0 | nM | 4.19 | Cytotoxicity against human HeLa 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