Compound Detail
CHEMBL3138701
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CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3138701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIEIZLQDUWWSED-CRHINSDJSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.14
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Ki 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.66 | 5.66 | 2187.8 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.54 | 5.54 | 2890.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.43 | 5.43 | 3715.3 | 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