Compound Detail
CHEMBL337395
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL337395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXMXHIVKIUHZFM-YKWNPASPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
718.3
MW (Da)
-0.89
ALogP
20
HBA
5
HBD
386.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at rat P2X1 receptor | 32345019 |
| P2X purinoceptor 3 | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at human P2X3R transfected in CHO-K1 cells preincubated for ... | 36150180 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 64.0 | nM | 7.19 | Antagonist activity at human P2X2/3R transfected in CHO-K1 cells preincubated fo... | 36150180 |
| P2X purinoceptor 1 | IC50 | = | 120.0 | nM | 6.92 | Antagonist activity at human P2X1R transfected in CHO-K1 cells preincubated for ... | 36150180 |
| P2X purinoceptor 4 | IC50 | = | 2770.0 | nM | 5.56 | Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for ... | 36150180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 1 | 1 |
| 36150180 | 10.1021/acs.jmedchem.2c01197 | P2X purinoceptor 1 | 1 |
| 36150180 | 10.1021/acs.jmedchem.2c01197 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 36150180 | 10.1021/acs.jmedchem.2c01197 | P2X purinoceptor 3 | 1 |
| 36150180 | 10.1021/acs.jmedchem.2c01197 | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine