Compound Detail
CHEMBL3898657
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Basic Information
| ChEMBL ID | CHEMBL3898657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVHZMYAXZUIZKS-UHFFFAOYSA-N |
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
111.1
MW (Da)
0.03
ALogP
2
HBA
1
HBD
47.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 5.75
IC50 5 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mushroom tyrosinase CHEMBL6066154 | Ki | 5.75 | 5.75 | 1800.0 | 2 |
| Tyrosinase CHEMBL5465284 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
| Tyrosinase CHEMBL5346 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mushroom tyrosinase | Ki | = | 1800.0 | nM | 5.75 | Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate by dixon... | 32787103 |
| Mushroom tyrosinase | Ki | = | 1800.0 | nM | 5.75 | Competitive inhibition of Agaricus bisporus tyrosinase using L-DOPA as substrate... | 36634457 |
| Unchecked | Ki | = | 7700.0 | nM | 5.11 | Competitive inhibition of Streptomyces antibioticus TyB3 preincubated for 5 mins... | 28105275 |
| Tyrosinase | Ki | = | 7700.0 | nM | 5.11 | Competitive inhibition of Streptomyces antibioticus tyrosinase using L-DOPA as s... | 36634457 |
| Tyrosinase | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of tyrosinase in mouse B16-F10 cells assessed as inhibition of melani... | 36634457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36634457 | 10.1016/j.ejmech.2023.115090 | Tyrosinase | 5 |
| 28105275 | 10.1021/acsmedchemlett.6b00369 | Tyrosinase | 3 |
| 28105275 | 10.1021/acsmedchemlett.6b00369 | Unchecked | 2 |
| 29763564 | 10.1021/acs.jmedchem.7b00967 | Tyrosinase | 2 |
| 28105275 | 10.1021/acsmedchemlett.6b00369 | NON-PROTEIN TARGET | 1 |
| 32787103 | 10.1021/acs.jmedchem.0c00994 | Mushroom tyrosinase | 1 |
| 36634457 | 10.1016/j.ejmech.2023.115090 | Mushroom tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine