Compound Detail
CHEMBL3138642
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C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFRUZVNPYYYLAN-MHNZRQJESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.35
ALogP
7
HBA
1
HBD
95.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.51 | 5.51 | 3060.0 | 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 | = | 680.0 | nM | 6.17 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | Ki | = | 3060.0 | nM | 5.51 | 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