Compound Detail
CHEMBL5202979
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O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5202979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXSCITZYHDRLLP-XNIJJKJLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
583.3
MW (Da)
0.53
ALogP
14
HBA
7
HBD
265.1
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.68 | 6.68 | 208.9 | 1 |
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 6.05 | 6.05 | 891.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 3.715 | nM | 8.43 | Agonist activity at human P2X2R expressing CHO cells assessed as reduction in in... | 35930402 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 158.49 | nM | 6.8 | Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction... | 35930402 |
| P2X purinoceptor 3 | IC50 | = | 208.93 | nM | 6.68 | Agonist activity at human P2X3R expressing CHO cells assessed as reduction in in... | 35930402 |
| P2X purinoceptor 4 | IC50 | = | 891.25 | nM | 6.05 | Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in... | 35930402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35930402 | 10.1021/acs.jmedchem.2c00812 | P2X purinoceptor 7 | 2 |
| 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