Compound Detail
CHEMBL221291
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Basic Information
| ChEMBL ID | CHEMBL221291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEOZKGCYMAJAHS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
2.29
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Ki 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL5346 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Tyrosinase CHEMBL1973 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Tyrosinase CHEMBL3318 | Ki | 5.32 | 5.285 | 4800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of tyrosinase in mouse B16 cells | 29763564 |
| Tyrosinase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of tyrosinase | 16919455 |
| Tyrosinase | Ki | = | 4800.0 | nM | 5.32 | Inhibition of mushroom tyrosinase at 1.2 uM | 16919455 |
| Tyrosinase | Ki | = | 5600.0 | nM | 5.25 | Inhibition of mushroom tyrosinase at 2.4 uM | 16919455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16919455 | 10.1016/j.bmcl.2006.08.018 | Tyrosinase | 4 |
| 16919455 | 10.1016/j.bmcl.2006.08.018 | ADMET | 2 |
| 16919455 | 10.1016/j.bmcl.2006.08.018 | KB | 1 |
| 24462176 | 10.1016/j.bmc.2014.01.008 | Unchecked | 1 |
| 29763564 | 10.1021/acs.jmedchem.7b00967 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine