Compound Detail
CHEMBL3138678
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CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3138678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPPVTVIFAKGTDU-SZEXXHSXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
644.7
MW (Da)
4.23
ALogP
12
HBA
0
HBD
157.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.06
Ki 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.06 | 6.06 | 871.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.52 | 5.52 | 3050.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.4 | 5.4 | 3981.1 | 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