Compound Detail
CHEMBL131091
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Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL131091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMVLDSZYDWJTCG-QZQOTICOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.4
MW (Da)
2.49
ALogP
13
HBA
5
HBD
293.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.85
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | EC50 | = | 14.0 | nM | 7.85 | The compound was evaluated for antagonist activity against recombinant rat P2X p... | 12213051 |
| P2X purinoceptor 7 | IC50 | = | 600.0 | nM | 6.22 | Antagonist activity at P2X7 receptor (unknown origin) | 23510563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 23510563 | 10.1016/j.bmc.2013.01.073 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine