Compound Detail
CHEMBL3219375
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(-n2nnnc2-c2ccc(OCC3CC(c4ccccc4F)=NO3)c(N)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3219375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZECEAGMCXPPDJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
3.65
ALogP
11
HBA
1
HBD
128.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1490.0 | nM | 5.83 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | - |
| MDA-MB-231 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20085F | A549 | 6 |
| - | 10.1039/C2MD20085F | Tubulin | 4 |
| - | 10.1039/C2MD20085F | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine