Compound Detail
CHEMBL464958
beta-DIHYDROGEDUNOL Enter ChEMBL ID:
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL464958 |
| Name | beta-DIHYDROGEDUNOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVHWWYNBMIROCV-LMTLKJQUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.58
ALogP
7
HBA
1
HBD
98.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.77 | 5.77 | 1698.2 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.49 | 5.49 | 3235.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 1698.24 | nM | 5.77 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | IC50 | = | 3235.94 | nM | 5.49 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... | 23571415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9134742 | 10.1021/np9605394 | Plasmodium falciparum | 4 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 2 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 2 |
| 9134742 | 10.1021/np9605394 | KB | 1 |
Data from ChEMBL 36 via Core Engine