Compound Detail
CHEMBL99719
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O=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL99719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PORIKHQMUILFLS-NWQNCHOTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
-0.53
ALogP
5
HBA
2
HBD
121.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-threonine protein phosphatase 2A regulatory subunit CHEMBL2669 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Protein phosphatase 1B CHEMBL2845 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-threonine protein phosphatase 2A regulatory subunit | IC50 | = | 32000.0 | nM | 4.5 | Inhibitory concentration against protein phosphatase 2A (PP2A) was determined | 11677131 |
| Protein phosphatase 1B | IC50 | = | 95000.0 | nM | 4.02 | Inhibitory concentration against protein phosphatase 1 (PP1) was determined | 11677131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11677131 | 10.1016/s0960-894x(01)00594-7 | Protein phosphatase 1B | 1 |
| 11677131 | 10.1016/s0960-894x(01)00594-7 | Serine-threonine protein phosphatase 2A regulatory subunit | 1 |
| 11677131 | 10.1016/s0960-894x(01)00594-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine