Compound Detail
CHEMBL1198754
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
CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1198754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIKKMGJHOOQSAP-RTGFKBDUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
739.4
MW (Da)
-4.21
ALogP
20
HBA
9
HBD
362.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 26161252 |
| P2Y purinoceptor 2 | EC50 | = | 170.0 | nM | 6.77 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 26161252 |
| P2Y purinoceptor 4 | EC50 | = | 790.0 | nM | 6.1 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 26161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26161252 | 10.1039/c3md00132f | P2Y purinoceptor 6 | 1 |
| 26161252 | 10.1039/c3md00132f | P2Y purinoceptor 2 | 1 |
| 26161252 | 10.1039/c3md00132f | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine