Compound Detail
CHEMBL381485
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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]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL381485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIVMXDOTDLISSC-VJINFGKESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
711.7
MW (Da)
3.31
ALogP
14
HBA
4
HBD
236.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.65 | 5.785 | 225.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 225.0 | nM | 6.65 | Cytotoxicity against drug-sensitive K562 cell line by MTS assay | 16509594 |
| K562 | IC50 | = | 12070.0 | nM | 4.92 | 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