Compound Detail
CHEMBL206165
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2CC[C@@H](O)[C@H](C)O2)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL206165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUVLGJCWELUSFF-WIWMWGNOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
667.7
MW (Da)
3.29
ALogP
13
HBA
4
HBD
227.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.1 | 5.905 | 787.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 787.0 | nM | 6.1 | Cytotoxicity against drug-sensitive K562 cell line by MTS assay | 16509594 |
| K562 | IC50 | = | 1926.0 | nM | 5.71 | Cytotoxicity against doxorubicin-resistant K562 cell line by MTS assay | 16509594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509594 | 10.1021/jm050916m | K562 | 3 |
Data from ChEMBL 36 via Core Engine