Compound Detail
CHEMBL3138712
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CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3138712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRMHZWKIOFZZID-VRULEFBYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.12
ALogP
9
HBA
1
HBD
124.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.01
Ki 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.27 | 6.27 | 540.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.01 | 6.01 | 977.2 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.64 | 5.64 | 2270.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.53 | 5.53 | 2951.2 | 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