Compound Detail
CHEMBL3219372
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COc1cc(-n2nnnc2-c2ccc(OCC3CC(c4ccc(OC)c(OC)c4OC)=NO3)c(N)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3219372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIWGWDGWUVPADL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
3.54
ALogP
14
HBA
1
HBD
155.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2030.0 | nM | 5.69 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | - |
| MDA-MB-231 | IC50 | = | 3540.0 | nM | 5.45 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20085F | A549 | 5 |
| - | 10.1039/C2MD20085F | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine