Compound Detail
CHEMBL2031931
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Basic Information
| ChEMBL ID | CHEMBL2031931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDFLBLKQMVKOIZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
4.04
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Epoxide hydrolase 1 CHEMBL1075293 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Epoxide hydrolase 1 CHEMBL1968 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... | 22522007 |
| Epoxide hydrolase 1 | IC50 | = | 50.0 | nM | 7.3 | Activity Assay: The invention also provide methods for assaying for epoxide hydr... | - |
| Epoxide hydrolase 1 | IC50 | = | 100.0 | nM | 7.0 | Activity Assay: The invention also provide methods for assaying for epoxide hydr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22522007 | 10.1016/j.bmc.2012.03.058 | Mycobacterium tuberculosis | 1 |
| 22522007 | 10.1016/j.bmc.2012.03.058 | Bifunctional epoxide hydrolase 2 | 1 |
| - | 10.6019/CHEMBL2095176 | Mycobacterium tuberculosis variant bovis BCG | 1 |
Data from ChEMBL 36 via Core Engine