Compound Detail
CHEMBL1526240
DIHYDROGAMBOGIC ACID Enter ChEMBL ID:
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CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O
Basic Information
| ChEMBL ID | CHEMBL1526240 |
| Name | DIHYDROGAMBOGIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZXLWEWYBUGLJA-XKZIYDEJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
7.03
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Ki 2 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.91 | 5.91 | 1230.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.65 | 5.65 | 2238.7 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.65 | 5.65 | 2240.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.54 | 5.54 | 2884.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.87 | 4.87 | 13370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 | Ki | = | 1230.0 | nM | 5.91 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells | 23571415 |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 2238.72 | nM | 5.65 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | Ki | = | 2240.0 | nM | 5.65 | Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells | 23571415 |
| Solute carrier organic anion transporter family member 1B3 | IC50 | = | 2884.03 | nM | 5.54 | pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... | 23571415 |
| SARS-CoV-2 | IC50 | = | 13370.0 | nM | 4.87 | Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in ... | - |
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 |
| - | 10.1101/2020.03.20.999730 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.03.20.999730 | Vero | 1 |
| - | 10.1101/2020.03.20.999730 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine