Compound Detail
CHEMBL559430
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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(-c3ccc([N+](=O)[O-])cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL559430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KORHSVLODADIEU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.80
ALogP
8
HBA
0
HBD
102.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 290.0 | nM | 6.54 | Growth inhibition of human KB cells by methylene blue assay | 19507860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19507860 | 10.1021/jm801649y | KB | 1 |
Data from ChEMBL 36 via Core Engine