Compound Detail
CHEMBL4861111
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C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4861111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LATYEZNGPQKAIK-HRCYFWENSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
0.51
ALogP
12
HBA
4
HBD
170.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 5.46 | 5.46 | 3460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 1 | IC50 | = | 3460.0 | nM | 5.46 | 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 | Molecular identity unknown | 6 |
| 36563333 | 10.1021/acs.jnatprod.2c00927 | Unchecked | 5 |
| 33711444 | 10.1016/j.bmcl.2021.127919 | MCF7 | 3 |
| 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