Compound Detail
CHEMBL1161031
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Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(COP(=O)(O)O)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL1161031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIMZYCRRNRYPOZ-VHEBQXMUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.3
MW (Da)
2.29
ALogP
9
HBA
7
HBD
256.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| P2X purinoceptor 3 CHEMBL4824 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | EC50 | = | 5.0 | nM | 8.3 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 3 | EC50 | = | 22.0 | nM | 7.66 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine