Compound Detail
CHEMBL3719114
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CCC(/C=C/C(=O)O)=C\[C@H](O)C[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
Basic Information
| ChEMBL ID | CHEMBL3719114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZXJUOJNPZPZGR-SHZHNQJTSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
3.19
ALogP
11
HBA
5
HBD
205.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL5458 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL4703 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.825 | 14000.0 | 2 |
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 | = | 210.0 | nM | 6.68 | Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP... | - |
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | IC50 | = | 800.0 | nM | 6.1 | Inhibition of purified human red blood cell protein phosphatase 2A using DiFMUP ... | - |
| MCF7 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human MCF7 cells by fluorescent Calcein-AM assay | - |
| NON-PROTEIN TARGET | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human DU145 cells by fluorescent Calcein-AM assay | - |
| NON-PROTEIN TARGET | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human HCT116 cells by fluorescent Calcein-AM assay | - |
Data from ChEMBL 36 via Core Engine