Compound Detail
CHEMBL5425833
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CCC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL5425833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMRRTPHESRMGJC-COLOTUKFSA-N |
2
Targets
2
Activities
1
Assay Types
17
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
5.38
ALogP
4
HBA
2
HBD
85.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.652 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6.834 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3.807 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6.047 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3.77 | nM | Rattus norvegicus |
| Cmax | 2.92 | nM | Rattus norvegicus |
| F | 20.85 | % | Rattus norvegicus |
| T1/2 | 3.7 | hr | Homo sapiens |
| T1/2 | 3.15 | hr | Rattus norvegicus |
| T1/2 | 5.72 | hr | Rattus norvegicus |
| T1/2 | 5.55 | hr | Rattus norvegicus |
| Tmax | 0.03 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Vd | 2.39 | L.kg-1 | Rattus norvegicus |
| Vd | 13.12 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.05 | nM | 10.3 | Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substra... | 36689364 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substra... | 36689364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36689364 | 10.1021/acs.jmedchem.2c01996 | ADMET | 28 |
| 36689364 | 10.1021/acs.jmedchem.2c01996 | Mus musculus | 15 |
| 36689364 | 10.1021/acs.jmedchem.2c01996 | Bifunctional epoxide hydrolase 2 | 4 |
| 36689364 | 10.1021/acs.jmedchem.2c01996 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine