Compound Detail
CHEMBL3969839
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Basic Information
| ChEMBL ID | CHEMBL3969839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVVQBJMLBJRPGS-JYOAFUTRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
287.2
MW (Da)
1.11
ALogP
7
HBA
3
HBD
109.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.52
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mushroom tyrosinase CHEMBL6066154 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Tyrosinase CHEMBL1973 | IC50 | 4.52 | 4.495 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mushroom tyrosinase | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to mushroom Tyrosinase using L-DOPA as substrate assessed as in... | 37487307 |
| Tyrosinase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of recombinant human tyrosinase expressed in baculovirus infected Sf9... | 29763564 |
| Tyrosinase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of tyrosinase in human MNT1 cell lysate pretreated prior to addition ... | 28105275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105275 | 10.1021/acsmedchemlett.6b00369 | Tyrosinase | 3 |
| 29763564 | 10.1021/acs.jmedchem.7b00967 | Tyrosinase | 2 |
| 28105275 | 10.1021/acsmedchemlett.6b00369 | NON-PROTEIN TARGET | 1 |
| 37487307 | 10.1016/j.ejmech.2023.115672 | Mushroom tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine