Detailed information for compound 114737
Basic information
Technical information
- Name: Unnamed compound
- MW: 495.378 | Formula: C14H14N3O11PS2
-
H donors: 4
H acceptors: 10
LogP: -1.37
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1c(C)nc(c2c1COP(=O)(OC2)O)/N=N/c1cc(ccc1S(=O)(=O)O)S(=O)(=O)O
- InChi: 1S/C14H14N3O11PS2/c1-7-13(18)9-5-27-29(19,20)28-6-10(9)14(15-7)17-16-11-4-8(30(21,22)23)2-3-12(11)31(24,25)26/h2-4,18H,5-6H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b17-16+
- InChiKey: GGJCEYXTBFQGRQ-WUKNDPDISA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | P2X purinoceptor 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Schistosoma japonicum | ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative | P2X purinoceptor 1 | 399 aa | 371 aa | 41.0 % |
| Schistosoma japonicum | ko:K00599 protein arginine N-methyltransferase 5 [EC:2.1.1.-], putative | P2X purinoceptor 1 | 399 aa | 452 aa | 27.7 % |
| Dictyostelium discoideum | hypothetical protein | P2X purinoceptor 1 | 399 aa | 415 aa | 19.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | beta-ketoacyl-acyl carrier protein synthase III precursor, putative | 0.1369 | 1 | 0.5 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.1369 | 1 | 0.5 |
| Echinococcus granulosus | p2X purinoceptor 4 | 0.0249 | 0 | 0.5 |
| Echinococcus multilocularis | p2X purinoceptor 4 | 0.0249 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | 3-oxoacyl-ACP synthase | 0.1369 | 1 | 0.5 |
| Schistosoma mansoni | P2X receptor subunit | 0.0249 | 0 | 0.5 |
| Schistosoma mansoni | P2X receptor subunit | 0.0249 | 0 | 0.5 |
| Echinococcus granulosus | p2X purinoceptor 4 | 0.0249 | 0 | 0.5 |
| Plasmodium falciparum | beta-ketoacyl-ACP synthase III | 0.1369 | 1 | 0.5 |
| Echinococcus multilocularis | p2X purinoceptor 4 | 0.0249 | 0 | 0.5 |
| Mycobacterium tuberculosis | 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) | 0.1369 | 1 | 0.5 |
| Mycobacterium ulcerans | beta-ketoacyl synthase-like protein | 0.1369 | 1 | 0.5 |
| Echinococcus multilocularis | p2X purinoceptor 4 | 0.0249 | 0 | 0.5 |
| Echinococcus granulosus | p2X purinoceptor 4 | 0.0249 | 0 | 0.5 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.1369 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IA (functional) | Inhibition of 10 nM 2-MeSADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]-inositol; IA means inactive | ChEMBL. | 11462975 | |
| IA (functional) | Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes; IA means inactive | ChEMBL. | 11462975 | |
| IA (functional) | 0 | Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes; IA means inactive | ChEMBL. | 11462975 |
| IA (functional) | 0 | Inhibition of 10 nM 2-MeSADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]-inositol; IA means inactive | ChEMBL. | 11462975 |
| IC50 (functional) | = 10.2 uM | Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes | ChEMBL. | 11462975 |
| IC50 (binding) | = 10.2 uM | Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes. | ChEMBL. | 9632352 |
| IC50 (functional) | = 10.2 uM | Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes | ChEMBL. | 11462975 |
| IC50 (binding) | = 10.2 uM | Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes. | ChEMBL. | 9632352 |
| IC50 (functional) | = 58.3 uM | Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes | ChEMBL. | 11462975 |
| IC50 (binding) | = 58.3 uM | Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X3 receptor expressed in Xenopus oocytes. | ChEMBL. | 9632352 |
| IC50 (functional) | = 58.3 uM | Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes | ChEMBL. | 11462975 |
| IC50 (binding) | = 58.3 uM | Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X3 receptor expressed in Xenopus oocytes. | ChEMBL. | 9632352 |
| Inhibition (functional) | = -5 % | Percentage inhibition of ATP-induced K+ efflux (cation free) in adherent HEK293 cells expressing human P2X7 receptor | ChEMBL. | 11462975 |
| Inhibition (functional) | = -5 % | Percentage inhibition of ATP-induced K+ efflux (cation free) in adherent HEK293 cells expressing human P2X7 receptor | ChEMBL. | 11462975 |
| Inhibition (functional) | = -1 % | Percent inhibition of ATP-induced K+ efflux (with cations) in adherent HEK293 cells expressing human P2X7 receptor | ChEMBL. | 11462975 |
| Inhibition (functional) | = -1 % | Percent inhibition of ATP-induced K+ efflux (with cations) in adherent HEK293 cells expressing human P2X7 receptor | ChEMBL. | 11462975 |
| Inhibition (functional) | = 17 % | Percent inhibition of ATP-induced K+ efflux (ethidium influx) in suspended HEK293 cells expressing human P2X7 receptor | ChEMBL. | 11462975 |
| Inhibition (functional) | = 17 % | Percent inhibition of ATP-induced K+ efflux (ethidium influx) in suspended HEK293 cells expressing human P2X7 receptor | ChEMBL. | 11462975 |
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: CHEMBL304765
Bibliographic References
2 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.