Compound Detail
CHEMBL4128371
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COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2c2nc(-c3ccc(Br)cc3)cs2)ccc1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4128371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGHHYRNJZZWBPN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
664.6
MW (Da)
8.62
ALogP
8
HBA
0
HBD
77.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.34
Ki 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL3318 | IC50 | 8.34 | 8.34 | 4.6 | 2 |
| Mushroom tyrosinase CHEMBL6066154 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Mushroom tyrosinase CHEMBL6066154 | Ki | 8.07 | 8.07 | 8.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 4.58 | nM | 8.34 | Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 ... | 30017112 |
| Tyrosinase | IC50 | = | 4.58 | nM | 8.34 | Inhibition of mushroom tyrosinase | 30015075 |
| Mushroom tyrosinase | IC50 | = | 4.58 | nM | 8.34 | Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 ... | 35717871 |
| Mushroom tyrosinase | Ki | = | 8.6 | nM | 8.07 | Binding affinity to mushroom tyrosinase assessed as inhibition constant using L-... | 35717871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35717871 | 10.1016/j.ejmech.2022.114525 | Mushroom tyrosinase | 2 |
| 30017112 | 10.1016/j.bmc.2018.05.042 | Tyrosinase | 1 |
| 30015075 | 10.1016/j.ejmech.2018.07.007 | Tyrosinase | 1 |
| 34365131 | 10.1016/j.ejmech.2021.113744 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine