Compound Detail
CHEMBL3392138
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B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL3392138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKMFDOGRJDKZHH-MWZJDIDNSA-N |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.15
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| PC-12 CHEMBL612556 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Molecular identity unknown CHEMBL612546 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 5.43 | 5.43 | 3680.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 7.0 | nM | 8.15 | Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells ass... | 23751098 |
| PC-12 | IC50 | = | 80.0 | nM | 7.1 | Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced RO... | 23751098 |
| Molecular identity unknown | EC50 | = | 170.0 | nM | 6.77 | Neuroprotective activity in rat primary cortical neurons assessed as decrease in... | 23751098 |
| P2Y purinoceptor 11 | EC50 | = | 3680.0 | nM | 5.43 | Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells as... | 23751098 |
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Antioxidant activity assessed as free radical scavenging activity after 7 mins b... | 23751098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23751098 | 10.1021/jm400197m | Serum | 2 |
| 23751098 | 10.1021/jm400197m | Molecular identity unknown | 2 |
| 23751098 | 10.1021/jm400197m | NON-PROTEIN TARGET | 2 |
| 23751098 | 10.1021/jm400197m | P2Y purinoceptor 12 | 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 | Unchecked | 1 |
| 23751098 | 10.1021/jm400197m | P2Y purinoceptor 11 | 1 |
| 23751098 | 10.1021/jm400197m | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine