Compound Detail
CHEMBL591434
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
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL591434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCTGJDSLYNLUNE-QBVJLQLXSA-J |
| Parent Compound | CHEMBL1615708 |
| Active Moiety | CHEMBL1615708 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
926.6
MW (Da)
-0.89
ALogP
26
HBA
10
HBD
424.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 460.0 | nM | 6.34 | Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 ce... | 20175517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20175517 | 10.1021/jm901621h | P2Y purinoceptor 1 | 1 |
| 20175517 | 10.1021/jm901621h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine