Compound Detail
CHEMBL3613729
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C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3613729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRYJYFCCMSVEPQ-MNIDVGFKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
1.68
ALogP
13
HBA
9
HBD
219.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 4.45 | 4.45 | 35180.0 | 1 |
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 4.16 | 4.16 | 69480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 1 | IC50 | = | 35180.0 | nM | 4.45 | Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressi... | 36563333 |
| Solute carrier family 22 member 2 | IC50 | = | 69480.0 | nM | 4.16 | Inhibition of OCT2(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 |
| 26259802 | 10.1016/j.bmcl.2015.07.053 | A549 | 1 |
| 26259802 | 10.1016/j.bmcl.2015.07.053 | HepG2 | 1 |
| 26259802 | 10.1016/j.bmcl.2015.07.053 | NON-PROTEIN TARGET | 1 |
| 26259802 | 10.1016/j.bmcl.2015.07.053 | Bcap37 | 1 |
| 26259802 | 10.1016/j.bmcl.2015.07.053 | MCF7 | 1 |
| 36563333 | 10.1021/acs.jnatprod.2c00927 | Solute carrier family 22 member 2 | 1 |
Data from ChEMBL 36 via Core Engine