Compound Detail
CHEMBL2386495
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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)C(Cl)(Cl)P(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL2386495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSFBRNPFFXUBCS-JKIFHMNBSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
604.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
EC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| PC-12 CHEMBL612556 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells ass... | 23751098 |
| PC-12 | IC50 | = | 180.0 | nM | 6.75 | Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced RO... | 23751098 |
| P2Y purinoceptor 11 | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells as... | 23751098 |
| NON-PROTEIN TARGET | IC50 | = | 24000.0 | nM | 4.62 | Antioxidant activity assessed as free radical scavenging activity after 7 mins b... | 23751098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23751098 | 10.1021/jm400197m | NON-PROTEIN TARGET | 2 |
| 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