Compound Detail
CHEMBL3039264
3-DEOXO-3beta-ACETOXYDEOXYDIHYDROGEDUNIN Enter ChEMBL ID:
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CC(=O)O[C@H]1CC[C@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CCC23)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3039264 |
| Name | 3-DEOXO-3beta-ACETOXYDEOXYDIHYDROGEDUNIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNFPPWVGLWDXQQ-JXSKQKFNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.94
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.57 | 5.57 | 2670.0 | 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 | Ki | = | 410.0 | nM | 6.39 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | Ki | = | 2670.0 | nM | 5.57 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells | 23571415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine