Compound Detail
CHEMBL111092
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CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2ccc(C(=O)c3ccccc3)cc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL111092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSRIHSVMAZGJRC-SSEXGKCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
8.00
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M-phase inducer phosphatase 2 CHEMBL2723 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| M-phase inducer phosphatase 2 | IC50 | = | 520.0 | nM | 6.28 | Inhibitory activity against cell division cycle 25B | 11563920 |
| Dual specificity protein phosphatase 3 | IC50 | = | 4600.0 | nM | 5.34 | Inhibitory activity against vaccinia VH1-related phosphatase (VHR) | 11563920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563920 | 10.1021/jm0100741 | Dual specificity protein phosphatase 3 | 1 |
| 11563920 | 10.1021/jm0100741 | M-phase inducer phosphatase 2 | 1 |
| 11563920 | 10.1021/jm0100741 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine