Compound Detail
CHEMBL1160555
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O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1160555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNBYTJKDDLUPCV-KQYNXXCUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
-0.56
ALogP
13
HBA
6
HBD
253.1
PSA (Ų)
0.19
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 8.45 | 8.45 | 3.5 | 1 |
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 7.06 | 7.06 | 87.1 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 6.89 | 6.89 | 128.8 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.13 | 6.13 | 741.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 3.548 | nM | 8.45 | Agonist activity at human P2X1R expressing CHO cells assessed as reduction in in... | 35930402 |
| P2X purinoceptor 2 | IC50 | = | 87.1 | nM | 7.06 | Agonist activity at human P2X2R expressing CHO cells assessed as reduction in in... | 35930402 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 128.82 | nM | 6.89 | Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction... | 35930402 |
| P2X purinoceptor 3 | IC50 | = | 741.31 | nM | 6.13 | Agonist activity at human P2X3R expressing CHO cells assessed as reduction in in... | 35930402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Cyclic GMP-AMP synthase | 4 |
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Unchecked | 2 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 7 | 2 |
| - | 10.1016/0960-894X(96)00461-1 | Unchecked | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 1 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 2 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 3 | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine