Compound Detail
CHEMBL3961037
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Basic Information
| ChEMBL ID | CHEMBL3961037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQSXNIMHIHYFEE-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
214.3
MW (Da)
3.25
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Ki 2 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyphenol oxidase 1 CHEMBL3988582 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Mushroom tyrosinase CHEMBL6066154 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Tyrosinase CHEMBL1973 | Ki | 4.62 | 4.62 | 24000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyphenol oxidase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition Assay: Reader: Synergy HT program: tyrosinase 280-490 kinetics: kinet... | - |
| Mushroom tyrosinase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of mushroom tyrosinase using L-tyrosine as substrate by spectrophotom... | 32787103 |
| Tyrosinase | Ki | = | 24000.0 | nM | 4.62 | Inhibition of human His-tagged tyrosinase expressed in HEK 293 cells using L-DOP... | 32787103 |
| Tyrosinase | Ki | = | 24000.0 | nM | 4.62 | Binding affinity to human His-tagged tyrosinase CD expressed in HEK293 cells ass... | 35717871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 32787103 | 10.1021/acs.jmedchem.0c00994 | Tyrosinase | 2 |
| 35717871 | 10.1016/j.ejmech.2022.114525 | Tyrosinase | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 32787103 | 10.1021/acs.jmedchem.0c00994 | Mushroom tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine