Compound Detail
CHEMBL3114608
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Basic Information
| ChEMBL ID | CHEMBL3114608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPXHRVREWGTCMZ-UXHICEINSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.98
ALogP
5
HBA
2
HBD
96.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluoresc... | 24530032 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 6.6 | nM | 8.18 | Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescen... | 24530032 |
| Cytochrome P450 2C8 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CYP2C8 in human liver microsomes after 10 mins by LC/MS/MS analysi... | 24530032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24530032 | 10.1016/j.bmc.2014.01.040 | Liver microsome | 2 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | Bifunctional epoxide hydrolase 2 | 2 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | Cytochrome P450 2C8 | 1 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine