Compound Detail
CHEMBL242255
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Basic Information
| ChEMBL ID | CHEMBL242255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VESXWSWSGQONHC-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
3.59
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.8 | 8.7667 | 1.6 | 3 |
| Epoxide hydrolase 1 CHEMBL1075293 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Epoxide hydrolase 1 CHEMBL1968 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Epoxide hydrolase B CHEMBL1795155 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human recombinant soluble epoxide hydrolase | 17616115 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 m... | 22079754 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... | 21840723 |
| 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... | - |
| Epoxide hydrolase B | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Mycobacterium tuberculosis recombinant EphB expressed in Escherich... | 21840723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616115 | 10.1021/jm070270t | Bifunctional epoxide hydrolase 2 | 1 |
| 21840723 | 10.1016/j.bmc.2011.07.034 | Bifunctional epoxide hydrolase 2 | 1 |
| 21840723 | 10.1016/j.bmc.2011.07.034 | Unchecked | 1 |
| 21840723 | 10.1016/j.bmc.2011.07.034 | Epoxide hydrolase B | 1 |
| 22079754 | 10.1016/j.bmcl.2011.10.074 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine