Compound Detail
CHEMBL2269376
METHYL 6-ACETOXYANGOLENSATE Enter ChEMBL ID:
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C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2269376 |
| Name | METHYL 6-ACETOXYANGOLENSATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSQFOIMEVMOMIJ-XTJNNKIQSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.10
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.84
Ki 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.84 | 5.84 | 1445.4 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.54 | 5.54 | 2920.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.42 | 5.42 | 3801.9 | 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 |
| - | 10.1016/S0040-4020(00)00994-7 | Spodoptera littoralis | 1 |
Data from ChEMBL 36 via Core Engine