Compound Detail
CHEMBL32073
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COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL32073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLMQDRMQLUGOEB-QQJYNPJZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
3.82
ALogP
10
HBA
4
HBD
160.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.38
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 420.0 | nM | 6.38 | Growth inhibitory activity (antiproliferative) against KB cell lines | 8691469 |
| ADMET | IC50 | = | 1500.0 | nM | 5.82 | Concentration required for 50% reduction in KB cell number after 3-day incubatio... | 1312601 |
| KB | IC50 | = | 16580.0 | nM | 4.78 | 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 |
| 1312601 | 10.1021/jm00083a010 | ADMET | 1 |
| 1312601 | 10.1021/jm00083a010 | DNA topoisomerase II | 1 |
| 1312601 | 10.1021/jm00083a010 | Nucleic Acid | 1 |
| 12014968 | 10.1021/jm0105427 | DNA topoisomerase II | 1 |
Data from ChEMBL 36 via Core Engine