Compound Detail
CHEMBL1767408
DIQUAFOSOL TETRASODIUM 💊 Approved Drug
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
💊 Approved Drug
O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=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.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1767408 |
| Name | DIQUAFOSOL TETRASODIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | OWTGMPPCCUSXIP-FNXFGIETSA-J |
| Parent Compound | CHEMBL221326 |
| Active Moiety | CHEMBL221326 |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
7
Known Names
1
Indications
4
Mechanisms
Molecular Properties
790.3
MW (Da)
-4.19
ALogP
21
HBA
10
HBD
404.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2010 |
| Availability | Unknown |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Purinergic receptor P2Y2 agonist | AGONIST | P2Y purinoceptor 2 | ✓ | ✓ |
| Purinergic receptor P2Y1 agonist | AGONIST | P2Y purinoceptor 1 | ✓ | ✓ |
| Pyrimidinergic receptor P2Y6 agonist | AGONIST | P2Y purinoceptor 6 | ✓ | ✓ |
| Pyrimidinergic receptor P2Y4 agonist | AGONIST | P2Y purinoceptor 4 | ✓ | ✓ |
Indications
Dry Eye Syndromes
Activity Summary
EC50 8 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.0 | 6.64 | 100.0 | 4 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 6.89 | 6.45 | 130.0 | 3 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at P2Y2 receptor | 21417463 |
| P2Y purinoceptor 2 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at P2Y2 receptor (unknown origin) expressed in human 1321N1 cel... | 29254895 |
| P2Y purinoceptor 4 | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 210.0 | nM | 6.68 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 4 | EC50 | = | 400.0 | nM | 6.4 | Agonist activity at P2Y4 receptor | 21417463 |
| P2Y purinoceptor 4 | EC50 | = | 870.0 | nM | 6.06 | Agonist activity at human P2Y4 | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 1310.0 | nM | 5.88 | Agonist activity at human P2Y2 | 21528910 |
| P2Y purinoceptor 6 | EC50 | = | 2000.0 | nM | 5.7 | Agonist activity at P2Y6 receptor | 21417463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5058564 | U2OS | 6 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 3 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 4 | 2 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine