Compound Detail
CHEMBL346769
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O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL346769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIJKPWXGSVVAAF-NOVKAFAZSA-F |
| Parent Compound | CHEMBL1207087 |
| Active Moiety | CHEMBL1207087 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.1
MW (Da)
-3.37
ALogP
10
HBA
10
HBD
307.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 CHEMBL2853 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 | IC50 | = | 13.4 | nM | 7.87 | Binding affinity towards Inositol 1,4,5-trisphosphate receptor was evaluated by ... | 9871578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871578 | 10.1016/s0960-894x(98)00081-x | Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 | 1 |
Data from ChEMBL 36 via Core Engine