Compound Detail
CHEMBL97992
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CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@@H](C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL97992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTOZWTDCDPQQIV-QIBNFDNFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
3.11
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL3862 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | IC50 | = | 7800.0 | nM | 5.11 | Inhibitory concentration against protein phosphatase 2A (PP2A) using phosphoryla... | 14611855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Protein phosphatase 1B | 1 |
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | 1 |
| 14611855 | 10.1016/s0960-894x(03)00588-2 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine