Compound Detail
CHEMBL2181939
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[BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2181939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFAIXLICDVSVFE-DHHUSZJHSA-L |
| Parent Compound | CHEMBL2448333 |
| Active Moiety | CHEMBL2448333 |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
423.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
EC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| PC-12 CHEMBL612556 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.58 | 4.455 | 26000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.2 | hr | - |
| T1/2 | 3.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase ... | 22873688 |
| P2Y purinoceptor 1 | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells ass... | 23751098 |
| PC-12 | IC50 | = | 1000.0 | nM | 6.0 | Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced RO... | 23751098 |
| NON-PROTEIN TARGET | IC50 | = | 26000.0 | nM | 4.58 | Antioxidant activity assessed as free radical scavenging activity after 7 mins b... | 23751098 |
| NON-PROTEIN TARGET | IC50 | = | 47000.0 | nM | 4.33 | Antioxidant activity assessed as inhibiton of Fe2+-induced Fenton reaction-media... | 23751098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23751098 | 10.1021/jm400197m | NON-PROTEIN TARGET | 2 |
| 22873688 | 10.1021/jm3006355 | No relevant target | 1 |
| 22873688 | 10.1021/jm3006355 | Serum | 1 |
| 22873688 | 10.1021/jm3006355 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 22873688 | 10.1021/jm3006355 | P2Y purinoceptor 1 | 1 |
| 23751098 | 10.1021/jm400197m | Serum | 1 |
| 23751098 | 10.1021/jm400197m | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
| 23751098 | 10.1021/jm400197m | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 23751098 | 10.1021/jm400197m | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 23751098 | 10.1021/jm400197m | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 23751098 | 10.1021/jm400197m | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 23751098 | 10.1021/jm400197m | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 23751098 | 10.1021/jm400197m | PC-12 | 1 |
| 23751098 | 10.1021/jm400197m | P2Y purinoceptor 11 | 1 |
| 23751098 | 10.1021/jm400197m | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine