Compound Detail
CHEMBL132722
DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER Enter ChEMBL ID:
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL132722 |
| Name | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAWZRIXWFRFUQB-IOSLPCCCSA-N |
7
Targets
22
Activities
3
Assay Types
0
PK Parameters
20
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
Ki 11 meas. best 9.01
IC50 7 meas. best 8.72
EC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.01 | 8.36 | 1.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.72 | 8.2171 | 1.9 | 7 |
| P2X purinoceptor 1 CHEMBL2094 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 6.13 | 6.13 | 740.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL4295913 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | Ki | 5.48 | 5.066 | 3320.0 | 5 |
| P2X purinoceptor 4 CHEMBL2818 | EC50 | 4.48 | 4.48 | 33000.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108800 | 10.1039/C7MD00015D | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 5 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthetase (MAT 1 and MAT 2) | 3 |
| 23403082 | 10.1016/j.bmcl.2013.01.025 | Unchecked | 3 |
| 23466604 | 10.1016/j.ejmech.2013.01.044 | Unchecked | 2 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 21641210 | 10.1016/j.bmcl.2011.05.021 | Pantothenate synthetase | 2 |
| 18983139 | 10.1021/jm8007618 | Unchecked | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 2 | 1 |
| 38359537 | 10.1016/j.ejmech.2024.116211 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 26988801 | 10.1016/j.bmc.2016.03.006 | Unchecked | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 23582449 | 10.1016/j.bmc.2013.03.016 | Unchecked | 1 |
| 19606867 | 10.1021/jm900131v | P2X purinoceptor 3 | 1 |
| 16250647 | 10.1021/jm058018d | Unchecked | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 7 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 6 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 5 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine