Compound Detail
CHEMBL2397733
SILIDIANIN 🧪 Phase II
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🧪 Phase II
COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2397733 |
| Name | SILIDIANIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CYGIJEJDYJOUAN-JSGXPVSSSA-N |
1
Targets
6
Activities
2
Assay Types
1
PK Parameters
10
Publications
4
Known Names
Molecular Properties
482.4
MW (Da)
0.99
ALogP
10
HBA
5
HBD
163.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Ki 4 meas. best 5.77
IC50 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL3318 | Ki | 5.77 | 5.275 | 1700.0 | 4 |
| Tyrosinase CHEMBL3318 | IC50 | 5.58 | 5.18 | 2600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 5.814 | 10'6L/mol | Agaricus bisporus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | Ki | = | 1700.0 | nM | 5.77 | Mixed type inhibition of monophenolase activity of mushroom tyrosinase assessed ... | 30871862 |
| Tyrosinase | Ki | = | 2100.0 | nM | 5.68 | Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibiti... | 30871862 |
| Tyrosinase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of monophenolase activity of mushroom tyrosinase assessed as reductio... | 30871862 |
| Tyrosinase | Ki | = | 14900.0 | nM | 4.83 | Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as... | 30871862 |
| Tyrosinase | Ki | = | 15000.0 | nM | 4.82 | Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition... | 30871862 |
| Tyrosinase | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction ... | 30871862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30871862 | 10.1016/j.bmc.2019.03.013 | Tyrosinase | 12 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | ADMET | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | Cytochrome P450 3A4/3A5 | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | Cytochrome P450 2C9 | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | Hepatitis C virus | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | NON-PROTEIN TARGET | 1 |
| 24597776 | 10.1021/np400943b | Peroxisome proliferator-activated receptor gamma | 1 |
| 23401473 | 10.1124/dmd.112.048272 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23401473 | 10.1124/dmd.112.048272 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23401473 | 10.1124/dmd.112.048272 | Solute carrier organic anion transporter family member 2B1 | 1 |
Data from ChEMBL 36 via Core Engine