Compound Detail
CHEMBL314035
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O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2CC[C@@H]1O2.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL314035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRHVZWWRFMCBAZ-PXYBLNDHSA-L |
| Parent Compound | CHEMBL428650 |
| Active Moiety | CHEMBL428650 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
186.2
MW (Da)
-0.05
ALogP
3
HBA
2
HBD
83.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Ki 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.77 | 6.145 | 170.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 170.0 | nM | 6.77 | Compound was tested for inhibition of protein phosphatase 2A (PP2A) | - |
| Unchecked | Ki | = | 3020.0 | nM | 5.52 | Compound was tested for inhibition of protein phosphatase 2B (PP2B, Calcineurin) | - |
| Homo sapiens | IC50 | = | 15000.0 | nM | 4.82 | Anticancer activity against human Liver cancer cell assessed as cell growth inhi... | 33454654 |
| HepG2 | IC50 | = | 15400.0 | nM | 4.81 | Anticancer activity against human HepG2 cells assessed as cell growth inhibition... | 33454654 |
| Jurkat | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of production of beta-galactosidase thymidine kinase RGA in Jurkat ce... | 11881984 |
| Unchecked | IC50 | = | 42000.0 | nM | 4.38 | Effect on the transcription and release of thymidine kinase in a reporter-gene a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881984 | 10.1021/jm010066k | Jurkat | 3 |
| - | 10.1016/S0960-894X(97)10005-1 | Unchecked | 3 |
| - | 10.1016/S0960-894X(97)10005-1 | Jurkat | 1 |
| - | 10.1016/S0960-894X(97)10005-1 | T-cell | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | Homo sapiens | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine