Compound Detail
CHEMBL2368224
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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(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL2368224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APPVRRNFLWXNBI-BPKHXZPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
2.11
ALogP
10
HBA
5
HBD
164.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL4703 | IC50 | 6.52 | 6.52 | 304.0 | 1 |
| Protein phosphatase 1B CHEMBL2845 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | IC50 | = | 304.0 | nM | 6.52 | Inhibitory concentration against Protein phosphatase 2A (25 nM) isolated from bo... | 11266161 |
| Protein phosphatase 1B | IC50 | = | 94000.0 | nM | 4.03 | Inhibitory concentration against Protein phosphatase 1(10 nM) isolated from rabb... | 11266161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11266161 | 10.1016/s0960-894x(01)00026-9 | Protein phosphatase 1B | 1 |
| 11266161 | 10.1016/s0960-894x(01)00026-9 | Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine