Compound Detail
CHEMBL1672108
TNP-ATP SODIUM Enter ChEMBL ID:
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1672108 |
| Name | TNP-ATP SODIUM |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAALSTRPFRCOGF-WJRMKIIVSA-J |
| Parent Compound | CHEMBL1163419 |
| Active Moiety | CHEMBL1163419 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
717.3
MW (Da)
-1.09
ALogP
20
HBA
5
HBD
392.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.4 | 4.9 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2X purinoceptor 2 | IC50 | = | 39810.72 | nM | 4.4 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 2 |
Data from ChEMBL 36 via Core Engine