Compound Detail
CHEMBL133463
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER Enter ChEMBL ID:
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL133463 |
| Name | PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFZTZBNSLXELAL-IOSLPCCCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
505.2
MW (Da)
-1.52
ALogP
13
HBA
7
HBD
269.9
PSA (Ų)
0.20
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.7
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2094 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | EC50 | = | 2000.0 | nM | 5.7 | Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 ) | 12213051 |
| P2X purinoceptor 3 | EC50 | = | 9200.0 | nM | 5.04 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11985476 | 10.1021/jm010538v | P2Y purinoceptor 1 | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 3 | 1 |
| 11985476 | 10.1021/jm010538v | P2Y purinoceptor 2 | 1 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthase isoform type-2 | 1 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthetase (MAT 1 and MAT 2) | 1 |
| - | 10.1016/S0960-894X(97)10051-8 | Glycerol kinase | 1 |
| - | 10.1016/S0960-894X(97)10051-8 | No relevant target | 1 |
| - | 10.1039/C2MD20079A | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine