Compound Detail
CHEMBL5084924
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
CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)O2
Basic Information
| ChEMBL ID | CHEMBL5084924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOISGJAFPOQKLB-ZDQKIBCQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.31
ALogP
4
HBA
3
HBD
96.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33945278 | 10.1021/acs.jmedchem.0c01601 | ADMET | 3 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine