Compound Detail
CHEMBL5564613
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5564613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJRVTERXNKEOEP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
3.96
ALogP
4
HBA
5
HBD
119.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.45 | 6.45 | 355.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.78 | nM | 9.11 | Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10... | 38236416 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10... | 38236416 |
| Histone deacetylase 6 | IC50 | = | 355.0 | nM | 6.45 | Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... | 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 6 | 2 |
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine