Compound Detail
CHEMBL3138694
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CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3138694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIUKQADPLSFRBN-XSYLZSBGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.20
ALogP
7
HBA
1
HBD
101.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.53 | 5.53 | 2951.2 | 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 | = | 1584.89 | nM | 5.8 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | IC50 | = | 2951.21 | nM | 5.53 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... | 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