Compound Detail
CHEMBL1910220
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Basic Information
| ChEMBL ID | CHEMBL1910220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMOSVEOPAUPPHT-VZUCSPMQSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
258.1
MW (Da)
1.62
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.55
Ki 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL3318 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Urease CHEMBL4161 | IC50 | 6.15 | 6.15 | 707.0 | 1 |
| Urease CHEMBL4161 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.51 | 4.51 | 31120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 280.0 | nM | 6.55 | Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 ... | 31015905 |
| Urease | IC50 | = | 707.0 | nM | 6.15 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Urease | Ki | = | 770.0 | nM | 6.11 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Acetylcholinesterase | IC50 | = | 31120.0 | nM | 4.51 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 30568755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28583798 | 10.1016/j.bmcl.2017.05.057 | Mushroom tyrosinase | 5 |
| 26087027 | 10.1016/j.ejmech.2015.04.061 | Aedes aegypti | 3 |
| 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 |
| 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 |
| 31015905 | 10.1039/C9MD00005D | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine