Compound Detail
CHEMBL239452
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Basic Information
| ChEMBL ID | CHEMBL239452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGPJVXICCFYSRT-VZUCSPMQSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
213.7
MW (Da)
1.51
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.67
Ki 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease CHEMBL4161 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Urease CHEMBL4161 | IC50 | 6.67 | 6.67 | 215.0 | 1 |
| Tyrosinase CHEMBL3318 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 5.91 | 5.36 | 1220.0 | 2 |
| B16 CHEMBL381 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease | Ki | = | 170.0 | nM | 6.77 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Urease | IC50 | = | 215.0 | nM | 6.67 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Tyrosinase | Ki | = | 1200.0 | nM | 5.92 | Non-competitive inhibition of mushroom tyrosinase by Lineweaver-Burk plot analys... | 31015905 |
| Tyrosinase | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate | 31015905 |
| B16 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of melanogenesis in mouse B16 cells | 20863702 |
| Tyrosinase | IC50 | = | 15400.0 | nM | 4.81 | Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as sub... | 31015905 |
| L1210 | IC50 | = | 84000.0 | nM | 4.08 | Cytotoxicity against mouse L1210 cells | 17765549 |
| CCRF-CEM | IC50 | = | 98000.0 | nM | 4.01 | Cytotoxicity against human CEM cells | 17765549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31015905 | 10.1039/C9MD00005D | Tyrosinase | 3 |
| 20863702 | 10.1016/j.bmcl.2010.08.114 | B16 | 2 |
| 21981981 | 10.1016/j.ejmech.2011.09.009 | Urease | 2 |
| 17765549 | 10.1016/j.bmc.2007.08.014 | L1210 | 1 |
| 17765549 | 10.1016/j.bmc.2007.08.014 | NON-PROTEIN TARGET | 1 |
| 17765549 | 10.1016/j.bmc.2007.08.014 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine