Compound Detail
CHEMBL3719313
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
C[C@H]1CCc2cc(C(=O)N(C)Cc3cccc4c3ccc[n+]4C)ccc2N1C(=O)c1ccc(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL3719313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYEFWWKSPXXYNK-IBGZPJMESA-O |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.33
ALogP
4
HBA
2
HBD
85.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 100.0 | nM | 7.0 | Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603... | - |
Data from ChEMBL 36 via Core Engine