Compound Detail
CHEMBL439009
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=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL439009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSCJRCZFDFQWRP-ABVWGUQPSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.3
MW (Da)
-4.79
ALogP
16
HBA
9
HBD
297.0
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.17
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 6.17 | 6.17 | 670.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 670.0 | nM | 6.17 | Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation ... | 17407275 |
| P2Y purinoceptor 14 | EC50 | = | 670.0 | nM | 6.17 | Agonist activity at human P2Y14 receptor expressed in human COS7 cells | 19502066 |
| Unchecked | IC50 | = | 17000.0 | nM | 4.77 | Binding affinity to Neisseria meningitidis alpha-1,4-GalT after 15 mins by compe... | 22356319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22356319 | 10.1021/jm201154p | N-acetyllactosaminide alpha-1,3-galactosyltransferase | 2 |
| 22356319 | 10.1021/jm201154p | Beta-1,4-galactosyltransferase 1 | 2 |
| 17407275 | 10.1021/jm061222w | P2Y purinoceptor 14 | 1 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 14 | 1 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 2 | 1 |
| 22356319 | 10.1021/jm201154p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine