Compound Detail
CHEMBL2057487
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O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCC1COCO1
Basic Information
| ChEMBL ID | CHEMBL2057487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCXLJLOHJDECBR-VCQAYMAJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
782.7
MW (Da)
-1.89
ALogP
18
HBA
11
HBD
298.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 55.0 | nM | 7.26 | Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay | 22749423 |
| NON-PROTEIN TARGET | IC50 | = | 74.0 | nM | 7.13 | Cytotoxicity against human GLC4 cells after 72 hrs by sulforhodamine B assay | 22749423 |
| NCI-H460 | IC50 | = | 113.0 | nM | 6.95 | Cytotoxicity against human NCI-H460 cells after 72 hrs by sulforhodamine B assay | 22749423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22749423 | 10.1016/j.bmcl.2012.06.016 | A2780 | 1 |
| 22749423 | 10.1016/j.bmcl.2012.06.016 | NCI-H460 | 1 |
| 22749423 | 10.1016/j.bmcl.2012.06.016 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine