Compound Detail
CHEMBL5564589
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CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL5564589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGUVOLCZXDVTOP-DWPYIVPZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
3.42
ALogP
5
HBA
5
HBD
139.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10... | 38236416 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.44 | nM | 9.36 | Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10... | 38236416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Bifunctional epoxide hydrolase 2 | 2 |
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Histone deacetylase 2 | 1 |
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine