Compound Detail
CHEMBL3138664
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CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3138664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQDRKSSNLHIYIM-FGYUCKKHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
5.00
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Ki 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.59 | 5.59 | 2550.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.48 | 5.48 | 3311.3 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.46 | 5.46 | 3440.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 3 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 3 |
Data from ChEMBL 36 via Core Engine