Compound Detail
CHEMBL5266163
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C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL5266163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHKHGNFKBPFJCB-LYLKFOBISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
0.85
ALogP
16
HBA
8
HBD
235.7
PSA (Ų)
0.17
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 4.38 | 4.38 | 41280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 2 | IC50 | = | 19100.0 | nM | 4.72 | Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressi... | 36563333 |
| Solute carrier family 22 member 1 | IC50 | = | 41280.0 | nM | 4.38 | Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressi... | 36563333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36563333 | 10.1021/acs.jnatprod.2c00927 | HEK293 | 3 |
| 36563333 | 10.1021/acs.jnatprod.2c00927 | Solute carrier family 22 member 1 | 2 |
| 36563333 | 10.1021/acs.jnatprod.2c00927 | Solute carrier family 22 member 2 | 1 |
Data from ChEMBL 36 via Core Engine