Compound Detail
CHEMBL336208
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL336208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNOBOKJVOTYSJV-KQYNXXCUSA-N |
16
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
553.3
MW (Da)
-0.91
ALogP
15
HBA
7
HBD
279.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 17 meas. best 9.0
Ki 8 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL2497 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2188 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 8.1 | 8.1 | 8.0 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| P2X purinoceptor 6 CHEMBL2122 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| P2X purinoceptor 4 CHEMBL2104 | EC50 | 6.0 | 5.5 | 1000.0 | 2 |
| P2X purinoceptor 5 CHEMBL2495 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | Ki | 5.35 | 4.864 | 4470.0 | 5 |
| P2X purinoceptor 4 CHEMBL2818 | EC50 | 5.13 | 5.065 | 7400.0 | 2 |
| P2X purinoceptor 4 CHEMBL2176849 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL4295913 | Ki | 4.69 | 4.69 | 20500.0 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | 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 |
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 4 | 3 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthetase (MAT 1 and MAT 2) | 3 |
| 8254622 | 10.1021/jm00076a023 | Oryctolagus cuniculus | 3 |
| 8254622 | 10.1021/jm00076a023 | Cavia porcellus | 3 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 4 | 2 |
| 3950912 | 10.1021/jm00153a003 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 11985476 | 10.1021/jm010538v | P2Y purinoceptor 1 | 2 |
| 8254622 | 10.1021/jm00076a023 | Unchecked | 1 |
| 38359537 | 10.1016/j.ejmech.2024.116211 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 28938069 | 10.1021/acs.jmedchem.7b00854 | Unchecked | 1 |
| 15317453 | 10.1021/jm049771u | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 6 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 5 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 3 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 2 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 11 | 1 |
Data from ChEMBL 36 via Core Engine