Compound Detail
CHEMBL1436860
DIMETHYL GAMBOGATE Enter ChEMBL ID:
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COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O
Basic Information
| ChEMBL ID | CHEMBL1436860 |
| Name | DIMETHYL GAMBOGATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFSCNWNADRUBLS-IWIPYMOSSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
7.63
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Ki 2 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.64 | 5.64 | 2290.9 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.41 | 5.41 | 3940.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.29 | 5.29 | 5128.6 | 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