Compound Detail
CHEMBL3138689
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CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C[C@@H](OC(C)=O)[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]23)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3138689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNFPPWVGLWDXQQ-ADHIUIKRSA-N |
2
Targets
4
Activities
2
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
IC50 2 meas. best 6.09
Ki 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.09 | 6.09 | 812.8 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.97 | 5.97 | 1080.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.85 | 5.85 | 1412.5 | 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