Compound Detail
CHEMBL3716789
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CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3716789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASFDNWATWJWMLQ-RELFOFLUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
3.42
ALogP
11
HBA
5
HBD
205.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL5458 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL4703 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | IC50 | = | 170.0 | nM | 6.77 | Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP... | - |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | IC50 | = | 640.0 | nM | 6.19 | Inhibition of purified human red blood cell protein phosphatase 2A using DiFMUP ... | - |
Data from ChEMBL 36 via Core Engine