Compound Detail
CHEMBL205591
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
CN(CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O)c1ccc([N+](=O)[O-])c2nonc12
Basic Information
| ChEMBL ID | CHEMBL205591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNCVAFNQSVANHZ-NGOKVRLYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
3.34
ALogP
12
HBA
0
HBD
175.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 9.6 | nM | 8.02 | Inhibition of PI3 kinase p110alpha/p85-alpha complex | 16464575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16464575 | 10.1016/j.bmcl.2006.01.091 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine