Compound Detail
CHEMBL415297
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C/C=C1/C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL415297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGPFHSIUUSEAMQ-RFFGMVOZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
3.67
ALogP
8
HBA
5
HBD
208.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-threonine protein phosphatase 2A regulatory subunit CHEMBL2669 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.74 | 8.74 | 1.8 | 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 | = | 0.03 | nM | 10.52 | Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (P... | 11881984 |
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | Exogenous inhibition of Serine/threonine protein phosphatase 1 (PP1) | 11881984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881984 | 10.1021/jm010066k | Unchecked | 5 |
| 11881984 | 10.1021/jm010066k | Serine-threonine protein phosphatase 2A regulatory subunit | 1 |
Data from ChEMBL 36 via Core Engine