Compound Detail
CHEMBL3354507
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
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1Nc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL3354507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDUKKBIETVCAGZ-SIKLNZKXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
4.94
ALogP
8
HBA
1
HBD
109.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.66 | 4.66 | 22100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 22100.0 | nM | 4.66 | Cytotoxicity against human A549 cells after 4 days under glucose-starved conditi... | 25571795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25571795 | 10.1016/j.bmcl.2014.12.061 | A549 | 2 |
Data from ChEMBL 36 via Core Engine