Compound Detail
CHEMBL479473
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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@@H](O)[C@H]1CCC[N+]1([O-])C3
Basic Information
| ChEMBL ID | CHEMBL479473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDYKNAJDTNPEPC-DHFLCVKNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.04
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 6.9 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against drug-resistant human KB31 cells after 72 hrs by MTS reducti... | 11087617 |
| NON-PROTEIN TARGET | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against multidrug-resistant human KBV1 cells after 72 hrs by MTS re... | 11087617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087617 | 10.1021/np0003443 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine