Compound Detail
CHEMBL416976
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(O)CCC(O)O[C@]12OC
Basic Information
| ChEMBL ID | CHEMBL416976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHHIGCAKSVNTAH-BACQYKEXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.50
ALogP
9
HBA
3
HBD
131.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein phosphatase 1A CHEMBL2437 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein phosphatase 1A | IC50 | = | 11000.0 | nM | 4.96 | Compound was evaluated for inhibitory effect against protein phosphatase I (PP-I... | 10915062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10915062 | 10.1016/s0960-894x(00)00294-8 | Unchecked | 2 |
| 10915062 | 10.1016/s0960-894x(00)00294-8 | ADMET | 2 |
| 10915062 | 10.1016/s0960-894x(00)00294-8 | Protein phosphatase 1A | 1 |
Data from ChEMBL 36 via Core Engine