Compound Detail
CHEMBL221326
DIQUAFOSOL 💊 Approved Drug
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💊 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
Basic Information
| ChEMBL ID | CHEMBL221326 |
| Name | DIQUAFOSOL |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | NMLMACJWHPHKGR-NCOIDOBVSA-N |
3
Targets
19
Activities
1
Assay Types
0
PK Parameters
13
Publications
4
Known Names
1
Indications
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 |
Indications
Eye Diseases
ATC Classification
S01XA33
diquafosol
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS
Activity Summary
EC50 19 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.22 | 6.73 | 60.0 | 13 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 6.89 | 6.89 | 130.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.94 | 5.32 | 1160.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419204 | 10.1021/jm801442p | P2Y purinoceptor 2 | 25 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 2 | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 4 | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 6 | 1 |
| 17011188 | 10.1016/j.bmcl.2006.09.017 | P2Y purinoceptor 1 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 2 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 4 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 6 | 1 |
| 20095577 | 10.1021/jm901450d | P2Y purinoceptor 2 | 1 |
| 22107038 | 10.1021/jm2013198 | P2Y purinoceptor 2 | 1 |
| 22107038 | 10.1021/jm2013198 | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine