Compound Detail
CHEMBL458395
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Basic Information
| ChEMBL ID | CHEMBL458395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBLQLKNOKUHRCH-ZDUSSCGKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
288.2
MW (Da)
2.22
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.01
Ki 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL1973 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.14 | 5.14 | 7200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.09 | 5.09 | 8140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 980.0 | nM | 6.01 | Inhibition of tyrosinase (unknown origin) | 29763564 |
| Aromatase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of aromatase from human placental microsomes | 11678652 |
| Unchecked | Ki | = | 7200.0 | nM | 5.14 | Noncompetitive inhibition of Clostridium welchii neuraminidase by Dixon plot | 19660948 |
| Unchecked | IC50 | = | 8140.0 | nM | 5.09 | Inhibition of Clostridium welchii neuraminidase | 19660948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19660948 | 10.1016/j.bmcl.2009.07.098 | Unchecked | 3 |
| 11678652 | 10.1021/np010288l | Aromatase | 1 |
| 29763564 | 10.1021/acs.jmedchem.7b00967 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine