Compound Detail
CHEMBL2236349
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Basic Information
| ChEMBL ID | CHEMBL2236349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEWHSBUUMWHCGU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
325.2
MW (Da)
4.12
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epoxide hydrolase 1 CHEMBL1968 | IC50 | 5.67 | 5.67 | 2150.0 | 1 |
| Urease CHEMBL4161 | IC50 | 5.34 | 5.34 | 4540.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.51 | 4.51 | 30700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epoxide hydrolase 1 | IC50 | = | 2150.0 | nM | 5.67 | Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2... | - |
| Urease | IC50 | = | 4540.0 | nM | 5.34 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 24185379 |
| Radical scavenging activity | IC50 | = | 30700.0 | nM | 4.51 | Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... | 24185379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9953-1 | Epoxide hydrolase 1 | 1 |
| 24185379 | 10.1016/j.ejmech.2013.10.012 | Candida tropicalis | 1 |
| 24185379 | 10.1016/j.ejmech.2013.10.012 | Saccharomyces cerevisiae | 1 |
| 24185379 | 10.1016/j.ejmech.2013.10.012 | Aspergillus flavus | 1 |
| 24185379 | 10.1016/j.ejmech.2013.10.012 | Aspergillus niger | 1 |
| 24185379 | 10.1016/j.ejmech.2013.10.012 | Radical scavenging activity | 1 |
| 24185379 | 10.1016/j.ejmech.2013.10.012 | Urease | 1 |
Data from ChEMBL 36 via Core Engine