Compound Detail
CHEMBL391982
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Basic Information
| ChEMBL ID | CHEMBL391982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FABQYDLGFZXBIK-VZUCSPMQSA-N |
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
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 9 meas. best 6.39
Ki 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease CHEMBL4161 | Ki | 6.4 | 6.4 | 398.0 | 1 |
| Urease CHEMBL4161 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Tyrosinase CHEMBL3318 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 5.74 | 5.455 | 1820.0 | 2 |
| B16 CHEMBL381 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease | Ki | = | 398.0 | nM | 6.4 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Urease | IC50 | = | 410.0 | nM | 6.39 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Tyrosinase | Ki | = | 1250.0 | nM | 5.9 | Mixed-type inhibition of mushroom tyrosinase by Lineweaver-Burk plot analysis | 31015905 |
| Tyrosinase | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate | 31015905 |
| B16 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of melanogenesis in mouse B16 cells | 20863702 |
| Tyrosinase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as sub... | 31015905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28583798 | 10.1016/j.bmcl.2017.05.057 | Mushroom tyrosinase | 4 |
| 31015905 | 10.1039/C9MD00005D | Tyrosinase | 4 |
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 26087027 | 10.1016/j.ejmech.2015.04.061 | Aedes aegypti | 3 |
| 20863702 | 10.1016/j.bmcl.2010.08.114 | B16 | 2 |
| 21981981 | 10.1016/j.ejmech.2011.09.009 | Urease | 2 |
| 30568755 | 10.1039/C8MD00399H | Amine oxidase [flavin-containing] B | 2 |
| 30568755 | 10.1039/C8MD00399H | Amine oxidase [flavin-containing] A | 2 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 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 |
| 26087027 | 10.1016/j.ejmech.2015.04.061 | ADMET | 1 |
| 26087027 | 10.1016/j.ejmech.2015.04.061 | No relevant target | 1 |
| 29152044 | 10.1021/acsmedchemlett.7b00186 | Snake venom metalloproteinase neuwiedase | 1 |
| 30568755 | 10.1039/C8MD00399H | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine