Compound Detail
CHEMBL5268133
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@H](C)[C@@H]4CC(C)=C[C@@]5(OC(C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL5268133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNDVLZJODHBUFM-MBHLHSRSSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
805.0
MW (Da)
5.21
ALogP
12
HBA
5
HBD
182.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.0 | 9.5567 | 0.1 | 3 |
| Serine/threonine-protein phosphatase 6 catalytic subunit CHEMBL4105731 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein phosphatase 5 CHEMBL3425389 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | Inhibition of porcine testis PP4 | 34156850 |
| Unchecked | IC50 | = | 0.23 | nM | 9.64 | Inhibition of rabbit skeletal muscle PP1 using [3H]-phosphohistone as substrate | 34156850 |
| Unchecked | IC50 | = | 0.94 | nM | 9.03 | Inhibition of rabbit skeletal muscle PP2A using [3H]-phosphohistone as substrate | 34156850 |
| Serine/threonine-protein phosphatase 6 catalytic subunit | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PP6 (unknown origin) | 34156850 |
| Serine/threonine-protein phosphatase 5 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of PP5 (unknown origin) | 34156850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Unchecked | 4 |
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Serine/threonine-protein phosphatase 5 | 1 |
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Serine/threonine-protein phosphatase 6 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine