Detailed information for compound 995951
Basic information
Technical information
- TDR Targets ID: 995951
- Name: sodium 1-amino-4-[(4-hydroxyphenyl)amino]-9,1 0-dioxoanthracene-2-sulfonate
- MW: 432.382 | Formula: C20H13N2NaO6S
-
H donors: 4
H acceptors: 6
LogP: 3.22
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
- InChi: 1S/C20H14N2O6S.Na/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;/h1-9,22-23H,21H2,(H,26,27,28);/q;+1/p-1
- InChiKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Network
Hover on a compound node to display the structore
Synonyms
- sodium 1-amino-4-[(4-hydroxyphenyl)amino]-9,10-dioxo-anthracene-2-sulfonate
- sodium 1-amino-4-[(4-hydroxyphenyl)amino]-9,10-dioxo-2-anthracenesulfonate
- sodium 1-amino-4-[(4-hydroxyphenyl)amino]-9,10-diketo-anthracene-2-sulfonate
- 50314-37-9
- 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-hydroxyphenyl)amino)-9,10-dioxo-, monosodium salt
- 2-Anthraquinonesulfonic acid, 1-amino-4-((p-hydroxyphenyl)amino)-, sodium salt
- EINECS 256-535-7
- Sodium 1-amino-9,10-dihydro-4-((4-hydroxyphenyl)amino)-9,10-dioxoanthracene-2-sulphonate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | 5'-nucleotidase | Starlite/ChEMBL | References |
| Rattus norvegicus | P2X purinoceptor 4 | Starlite/ChEMBL | References |
| Homo sapiens | pyrimidinergic receptor P2Y, G-protein coupled, 6 | Starlite/ChEMBL | References |
| Rattus norvegicus | Pyrimidinergic receptor P2Y6 | Starlite/ChEMBL | References |
| Homo sapiens | ectonucleoside triphosphate diphosphohydrolase 1 | Starlite/ChEMBL | References |
| Homo sapiens | purinergic receptor P2Y, G-protein coupled, 12 | Starlite/ChEMBL | References |
| Homo sapiens | purinergic receptor P2Y, G-protein coupled, 2 | Starlite/ChEMBL | References |
| Homo sapiens | pyrimidinergic receptor P2Y, G-protein coupled, 4 | Starlite/ChEMBL | References |
| Rattus norvegicus | P2X purinoceptor 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | 23-cyclic-nucleotide 2-phosphodiesterase | 0.0167 | 0.3746 | 0.018 |
| Plasmodium falciparum | apyrase, putative | 0.0214 | 0.5563 | 0.5 |
| Schistosoma mansoni | 23-cyclic-nucleotide 2-phosphodiesterase | 0.0167 | 0.3764 | 0.0209 |
| Echinococcus granulosus | p2X purinoceptor 4 | 0.0331 | 1 | 1 |
| Echinococcus multilocularis | p2X purinoceptor 4 | 0.0331 | 1 | 1 |
| Schistosoma mansoni | ATP-diphosphohydrolase 1 | 0.0214 | 0.5563 | 0.3033 |
| Echinococcus multilocularis | p2X purinoceptor 4 | 0.0331 | 1 | 1 |
| Echinococcus granulosus | p2X purinoceptor 4 | 0.0331 | 1 | 1 |
| Schistosoma mansoni | P2X receptor subunit | 0.0331 | 1 | 1 |
| Toxoplasma gondii | 5'-nucleotidase, C-terminal domain-containing protein | 0.0167 | 0.3764 | 1 |
| Schistosoma mansoni | P2X receptor subunit | 0.0331 | 1 | 1 |
| Echinococcus multilocularis | p2X purinoceptor 4 | 0.0331 | 1 | 1 |
| Treponema pallidum | 5'-nucleotidase (ushA) | 0.0167 | 0.3764 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.588 uM | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology | ChEMBL. | 21207957 |
| IC50 (functional) | = 2.22 uM | Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay | ChEMBL. | 21207957 |
| IC50 (functional) | = 2.37 uM | Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization | ChEMBL. | 20146483 |
| IC50 (functional) | = 4.63 uM | Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization | ChEMBL. | 20146483 |
| IC50 (functional) | = 4.63 uM | Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay | ChEMBL. | 21207957 |
| IC50 (functional) | = 5.3 uM | Antagonist activity at rat P2Y6 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization | ChEMBL. | 20146483 |
| IC50 (functional) | = 5.3 uM | Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay | ChEMBL. | 21207957 |
| IC50 (functional) | > 10 uM | Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology | ChEMBL. | 21207957 |
| Inhibition (binding) | = 50 % | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor at 10 uM | ChEMBL. | 19463000 |
| Ki (binding) | Inhibition of human NTPdase3 by capillary electrophoresis method | ChEMBL. | 20146483 | |
| Ki (binding) | Inhibition of rat NTPdase3 by capillary electrophoresis method | ChEMBL. | 20146483 | |
| Ki (binding) | = 0.62 uM | Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method | ChEMBL. | 20146483 |
| Ki (binding) | = 10 uM | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | ChEMBL. | 19463000 |
| Ki (binding) | = 10 uM | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | ChEMBL. | 21207957 |
| Ki (binding) | = 10.7 uM | Inhibition of human NTPdase1 by capillary electrophoresis method | ChEMBL. | 20146483 |
| Ki (binding) | > 200 uM | Inhibition of human NTPdase2 by capillary electrophoresis method | ChEMBL. | 20146483 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL496030
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.