Compound Detail
CHEMBL2046835
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COC(=O)CNP1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL2046835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISCZHQIFNLNDTA-VQGMTHCZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
379.2
MW (Da)
-0.75
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human A2780 cells after 5 days by MTT assay | 22738636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22738636 | 10.1016/j.bmcl.2012.06.011 | A2780 | 1 |
| 22738636 | 10.1016/j.bmcl.2012.06.011 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine