Compound Detail
CHEMBL5276593
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C=C/C(=C/C(=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)CC
Basic Information
| ChEMBL ID | CHEMBL5276593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAIBGAONSFVVKI-WSIXPUKHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
3.95
ALogP
10
HBA
3
HBD
164.5
PSA (Ų)
0.08
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.4 | 7.17 | 0.4 | 3 |
| Serine/threonine-protein phosphatase 5 CHEMBL3425389 | IC50 | 7.92 | 7.92 | 11.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Inhibition of PP1 (unknown origin) using [3H]-phosphohistone as substrate by liq... | 34156850 |
| Serine/threonine-protein phosphatase 5 | IC50 | = | 11.9 | nM | 7.92 | Inhibition of PP5 (unknown origin) using [3H]-phosphohistone as substrate by liq... | 34156850 |
| Unchecked | IC50 | = | 44.4 | nM | 7.35 | Inhibition of PP4 (unknown origin) using [3H]-phosphohistone as substrate by liq... | 34156850 |
| Unchecked | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of PP3 (unknown origin) using [3H]-phosphohistone as substrate by liq... | 34156850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Unchecked | 3 |
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Serine/threonine-protein phosphatase 5 | 1 |
Data from ChEMBL 36 via Core Engine