Compound Detail
CHEMBL2031845
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Basic Information
| ChEMBL ID | CHEMBL2031845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDTDULZCVFUDMN-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
276.2
MW (Da)
1.71
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
EC50 1 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mushroom tyrosinase CHEMBL6066154 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 5.69 | 5.36 | 2030.0 | 3 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mushroom tyrosinase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of mushroom Tyrosinase | 37487307 |
| Tyrosinase | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by... | 22579419 |
| Tyrosinase | IC50 | = | 2050.0 | nM | 5.69 | Inhibition of mushroom tyrosinase using L-DOPA as substrate after 20 mins by spe... | 22579419 |
| Hepatitis C virus | EC50 | = | 2550.0 | nM | 5.59 | Antiviral activity against HCV | 34023737 |
| Tyrosinase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of mushroom tyrosinase | 34023737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22579419 | 10.1016/j.bmcl.2012.04.046 | Tyrosinase | 2 |
| 22579419 | 10.1016/j.bmcl.2012.04.046 | Molecular identity unknown | 1 |
| 22579419 | 10.1016/j.bmcl.2012.04.046 | ADMET | 1 |
| 22579419 | 10.1016/j.bmcl.2012.04.046 | NON-PROTEIN TARGET | 1 |
| 34023737 | 10.1016/j.ejmech.2021.113546 | Tyrosinase | 1 |
| 34023737 | 10.1016/j.ejmech.2021.113546 | Hepatitis C virus | 1 |
| 37487307 | 10.1016/j.ejmech.2023.115672 | Mushroom tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine