Compound Detail
CHEMBL1802094
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[BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1802094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPYSJXSDPVOGLO-XMQROHIXSA-J |
| Parent Compound | CHEMBL2068734 |
| Active Moiety | CHEMBL2068734 |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
908.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.52
Ki 2 meas. best 4.7
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | Ki | 4.7 | 4.605 | 20000.0 | 2 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at GFP tagged-human P2Y1 receptor expressed in human 1321N1 cel... | 21090681 |
| P2Y purinoceptor 11 | EC50 | = | 13000.0 | nM | 4.89 | Agonist activity at GFP tagged-human P2Y11 receptor expressed in human 1321N1 ce... | 21090681 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nit... | 21090681 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | Ki | = | 31000.0 | nM | 4.51 | Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-in... | 21090681 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nit... | 21090681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21090681 | 10.1021/jm100597c | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 9 |
| 21090681 | 10.1021/jm100597c | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 4 |
| 21090681 | 10.1021/jm100597c | Ectonucleoside triphosphate diphosphohydrolase 1 | 2 |
| 21090681 | 10.1021/jm100597c | Ectonucleoside triphosphate diphosphohydrolase 2 | 2 |
| 21090681 | 10.1021/jm100597c | Ectonucleoside triphosphate diphosphohydrolase 3 | 2 |
| 21090681 | 10.1021/jm100597c | Ectonucleoside triphosphate diphosphohydrolase 8 | 2 |
| 21090681 | 10.1021/jm100597c | 5'-nucleotidase | 2 |
| 21090681 | 10.1021/jm100597c | Autotaxin | 2 |
| 21090681 | 10.1021/jm100597c | P2Y purinoceptor 1 | 2 |
| 21090681 | 10.1021/jm100597c | P2Y purinoceptor 11 | 2 |
| 21090681 | 10.1021/jm100597c | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine