Compound Detail
CHEMBL30990
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COc1cc([C@@H]2c3cc4nc5ccccc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL30990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWPSNDQDOCOXJV-JEFBXYLFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
5.50
ALogP
10
HBA
2
HBD
145.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.96 | 6.605 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 110.0 | nM | 6.96 | Growth inhibitory activity (antiproliferative) against KB cell lines | 8691469 |
| KB | IC50 | = | 560.0 | nM | 6.25 | Growth inhibitory activity (antiproliferative) against KB/7d cell lines | 8691469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691469 | 10.1021/jm950548u | Nucleic Acid | 3 |
| 8691469 | 10.1021/jm950548u | KB | 2 |
| 8691469 | 10.1021/jm950548u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine