Compound Detail
CHEMBL1408767
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Basic Information
| ChEMBL ID | CHEMBL1408767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQIRLDMXXRINIJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
3.37
ALogP
4
HBA
2
HBD
53.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Ki 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL3318 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Tyrosinase CHEMBL3318 | Ki | 6.17 | 5.64 | 673.0 | 2 |
| Beta-glucuronidase CHEMBL4082 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of mushroom tyrosinase using L-tyrosine as a substrate | 21397499 |
| Tyrosinase | Ki | = | 673.0 | nM | 6.17 | Inhibition of mushroom tyrosinase at 1.25 uM by Lineweaver-Burk plot analysis | 21397499 |
| Tyrosinase | Ki | = | 7700.0 | nM | 5.11 | Inhibition of mushroom tyrosinase at 20 uM by Lineweaver-Burk plot analysis | 21397499 |
| Beta-glucuronidase | IC50 | = | 19400.0 | nM | 4.71 | Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formatio... | 21684753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21397499 | 10.1016/j.bmcl.2011.02.064 | Tyrosinase | 16 |
| 21397499 | 10.1016/j.bmcl.2011.02.064 | B16 | 10 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | Unchecked | 2 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | Beta-glucuronidase | 1 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | 3T3-L1 | 1 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | CC-1 | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine