Compound Detail
CHEMBL40248
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CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL40248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFCWHQNNCOJYTR-MWQQWLKSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
767.0
MW (Da)
4.79
ALogP
13
HBA
3
HBD
192.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Serine/threonine-protein phosphatase 2A activator CHEMBL2505 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of protein phosphatase 1 (PP1) was determined by standard phosphoryla... | 12699763 |
| Serine/threonine-protein phosphatase 2A activator | IC50 | = | 500.0 | nM | 6.3 | Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphory... | 12699763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699763 | 10.1016/s0960-894x(03)00105-7 | Unchecked | 2 |
| 12699763 | 10.1016/s0960-894x(03)00105-7 | Serine/threonine-protein phosphatase 2A activator | 1 |
Data from ChEMBL 36 via Core Engine