Compound Detail
CHEMBL3137741
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CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4O)C3=O
Basic Information
| ChEMBL ID | CHEMBL3137741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXFIQFGADOTDPF-CMLKYFHXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
7.11
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.67 | 5.67 | 2160.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.55 | 5.55 | 2818.4 | 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