Compound Detail
CHEMBL4856216
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Basic Information
| ChEMBL ID | CHEMBL4856216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUMDWMDMUXZMHA-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
165.2
MW (Da)
2.80
ALogP
2
HBA
1
HBD
28.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Kd 1 meas. best 3.0
Ki 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mushroom tyrosinase CHEMBL6066154 | IC50 | 7.1 | 6.995 | 80.0 | 2 |
| Mushroom tyrosinase CHEMBL6066154 | Ki | 7.01 | 7.01 | 98.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 3.0 | 3.0 | 1000000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mushroom tyrosinase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 30 min... | 39002182 |
| Mushroom tyrosinase | Ki | = | 98.0 | nM | 7.01 | Binding affinity to mushroom tyrosinase using L-DOPA as substrate assessed as in... | 39002182 |
| Mushroom tyrosinase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of mushroom tyrosinase using L-tyrosine as substrate incubated for 30... | 39002182 |
| Proteasome subunit beta type-8 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC ... | 33894528 |
| Kelch-like ECH-associated protein 1 | Kd | = | 1000000.0 | nM | 3.0 | Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon reson... | 36263945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39002182 | 10.1016/j.bmc.2024.117832 | Mushroom tyrosinase | 7 |
| 39002182 | 10.1016/j.bmc.2024.117832 | B16-F10 | 3 |
| 39002182 | 10.1016/j.bmc.2024.117832 | No relevant target | 2 |
| 33894528 | 10.1016/j.ejmech.2021.113455 | Proteasome subunit beta type-8 | 1 |
| 33894528 | 10.1016/j.ejmech.2021.113455 | Proteasome Macropain subunit MB1 | 1 |
| 33894528 | 10.1016/j.ejmech.2021.113455 | No relevant target | 1 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Kelch-like ECH-associated protein 1 | 1 |
| 39002182 | 10.1016/j.bmc.2024.117832 | Tyrosinase | 1 |
| 39002182 | 10.1016/j.bmc.2024.117832 | HaCaT | 1 |
Data from ChEMBL 36 via Core Engine