Compound Detail
CHEMBL4206149
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O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)NCCO)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4206149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQKJJTNXRNCYQL-RUCARUNLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
3.82
ALogP
5
HBA
4
HBD
108.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | 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 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovir... | 29366648 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fr... | 29366648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29366648 | 10.1016/j.bmcl.2018.01.003 | Bifunctional epoxide hydrolase 2 | 1 |
| 29366648 | 10.1016/j.bmcl.2018.01.003 | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine