Compound Detail
CHEMBL4072536
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Basic Information
| ChEMBL ID | CHEMBL4072536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITKBTQGYZFSJJY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
5.10
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
EC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-base... | 29614224 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of recombinant rat sEH using MNPC as substrate by fluorescence-based ... | 29614224 |
| Unchecked | EC50 | = | 3.9 | nM | 8.41 | Inhibition of PDE4 (unknown origin) expressed in HEK293 cells co-expressing PM-A... | 29614224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29614224 | 10.1021/acs.jmedchem.7b01804 | Unchecked | 3 |
| 29614224 | 10.1021/acs.jmedchem.7b01804 | Bifunctional epoxide hydrolase 2 | 2 |
| 29614224 | 10.1021/acs.jmedchem.7b01804 | No relevant target | 1 |
| 29614224 | 10.1021/acs.jmedchem.7b01804 | Blood | 1 |
Data from ChEMBL 36 via Core Engine