Compound Detail
CHEMBL1765358
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CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(=O)C(C)[C@H](CC)OCCOC(=O)C2=C(O)[C@@H](CO)OC2=O)OC1=O
Basic Information
| ChEMBL ID | CHEMBL1765358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDSWBNDRXPJXSO-VMKWHHAUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
682.8
MW (Da)
5.02
ALogP
13
HBA
3
HBD
192.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of VHR | 21420867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21420867 | 10.1016/j.bmc.2011.02.047 | Dual specificity protein phosphatase 3 | 1 |
Data from ChEMBL 36 via Core Engine