Compound Detail
CHEMBL3349692
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
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3349692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RURWIJNHQMXJDV-GBKPYZKPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.1
MW (Da)
-3.48
ALogP
9
HBA
9
HBD
261.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
Ki 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase CHEMBL2760 | IC50 | 4.57 | 4.57 | 26700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.35 | 4.35 | 45000.0 | 1 |
| Inositol-trisphosphate 3-kinase A CHEMBL3261 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase | IC50 | = | 26700.0 | nM | 4.57 | Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingom... | 29649738 |
| Unchecked | Ki | = | 45000.0 | nM | 4.35 | Competitive inhibition of Inositol 1,4,5-trisphosphate 5-phosphatase | 8151617 |
| Inositol-trisphosphate 3-kinase A | IC50 | = | 90000.0 | nM | 4.05 | Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in... | 12941316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8151617 | 10.1021/jm00033a007 | Unchecked | 1 |
| 12941316 | 10.1016/s0960-894x(03)00629-2 | Inositol-trisphosphate 3-kinase A | 1 |
| 29649738 | 10.1016/j.ejmech.2018.03.065 | Sphingomyelin phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine