Detailed information for compound 1186813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.433 | Formula: C18H21N6O9PS
  • H donors: 5 H acceptors: 10 LogP: -0.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1[C@H](O)[C@H](OC1n1cnc2c1nc(SCCc1ccc(cc1)[N+](=O)[O-])nc2N)COP(=O)(O)O
  • InChi: 1S/C18H21N6O9PS/c19-15-12-16(22-18(21-15)35-6-5-9-1-3-10(4-2-9)24(27)28)23(8-20-12)17-14(26)13(25)11(33-17)7-32-34(29,30)31/h1-4,8,11,13-14,17,25-26H,5-7H2,(H2,19,21,22)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
  • InChiKey: FNLQRMZCHRPOBQ-IKYDMHQPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Meleagris gallopavo P2Y purinoceptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ORL1-like opioid receptor P2Y purinoceptor 1   362 aa 348 aa 23.3 %
Brugia malayi putative neuropeptide receptor NPR1 P2Y purinoceptor 1   362 aa 334 aa 22.8 %
Schistosoma mansoni opsin-like receptor P2Y purinoceptor 1   362 aa 329 aa 22.2 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 307 aa 23.8 %
Loa Loa (eye worm) hypothetical protein P2Y purinoceptor 1   362 aa 326 aa 23.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor P2Y purinoceptor 1   362 aa 329 aa 23.7 %
Schistosoma japonicum Rhodopsin, putative P2Y purinoceptor 1   362 aa 296 aa 22.0 %
Schistosoma mansoni rhodopsin-like orphan GPCR P2Y purinoceptor 1   362 aa 325 aa 21.5 %
Echinococcus granulosus neuropeptide receptor P2Y purinoceptor 1   362 aa 298 aa 26.2 %
Echinococcus multilocularis G protein coupled receptor 139 P2Y purinoceptor 1   362 aa 331 aa 19.9 %
Loa Loa (eye worm) hypothetical protein P2Y purinoceptor 1   362 aa 327 aa 23.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative P2Y purinoceptor 1   362 aa 300 aa 22.3 %
Echinococcus multilocularis allatostatin A receptor P2Y purinoceptor 1   362 aa 341 aa 23.2 %
Schistosoma mansoni neuropeptide F-like receptor P2Y purinoceptor 1   362 aa 350 aa 22.9 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 309 aa 22.3 %
Loa Loa (eye worm) neuropeptide F receptor P2Y purinoceptor 1   362 aa 311 aa 20.9 %
Echinococcus granulosus allatostatin A receptor P2Y purinoceptor 1   362 aa 341 aa 22.6 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 332 aa 24.7 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 299 aa 21.4 %
Echinococcus multilocularis neuropeptide receptor P2Y purinoceptor 1   362 aa 297 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0243 0.9908 0.9908
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.1103 0.1103
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.1287 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1103 0.0682
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.2253 0.2253
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.1287 0.1848
Schistosoma mansoni ap endonuclease 0.004 0.1287 0.5713
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.1287 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.1103 0.1103
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.1287 0.1287
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.1287 0.2326
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.2253 0.7948
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.1103 0.1103
Schistosoma mansoni cytochrome P450 0.0033 0.0995 0.4414
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1103 0.0682
Schistosoma mansoni ap endonuclease 0.004 0.1287 0.5713
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.2578 0.2578
Loa Loa (eye worm) hypothetical protein 0.0037 0.116 0.116
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.1287 0.5
Leishmania major cytochrome p450-like protein 0.0071 0.2578 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.2677 0.2677
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.1287 0.1848
Echinococcus granulosus cytochrome P450 2K1 0.0033 0.0995 0.0995
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.1287 0.1287
Brugia malayi Cytochrome P450 family protein 0.0033 0.0995 0.0995
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1287 0.5
Echinococcus multilocularis 0.0033 0.0995 0.0995
Onchocerca volvulus 0.005 0.1703 1
Mycobacterium leprae putative cytochrome p450 0.0033 0.0995 0.5
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.1103 0.4894
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.1287 0.1287
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.1103 0.1103
Loa Loa (eye worm) cytochrome P450 0.0033 0.0995 0.0995
Brugia malayi Cytochrome P450 family protein 0.0073 0.2677 0.2677
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.2578 0.2578
Brugia malayi cytochrome P450 0.0033 0.0995 0.0995
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.1287 0.1848
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.2253 0.7948
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.2253 1
Brugia malayi Cytochrome P450 family protein 0.0071 0.2578 0.2578
Loa Loa (eye worm) hypothetical protein 0.0036 0.1103 0.1103
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.1103 0.0682
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.1103 0.4894
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1287 1
Toxoplasma gondii exonuclease III APE 0.004 0.1287 0.2326
Trypanosoma cruzi cytochrome P450, putative 0.0071 0.2578 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.2253 1
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1287 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.1287 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.1287 0.1848
Brugia malayi Cytochrome P450 family protein 0.0071 0.2578 0.2578
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.2253 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1703 0.1703
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.2253 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.1287 0.1287
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1287 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0033 0.0995 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.2253 0.2253
Trypanosoma cruzi cytochrome P450, putative 0.0071 0.2578 1
Brugia malayi follicle stimulating hormone receptor 0.0243 0.9908 0.9908
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.1103 0.1103
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.1103 0.1103
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1103 0.0682
Schistosoma mansoni hypothetical protein 0.0033 0.0995 0.4414
Loa Loa (eye worm) CYP4Cod1 0.0071 0.2578 0.2578
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.1287 0.1848
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.1103 0.1103
Schistosoma mansoni hypothetical protein 0.005 0.1703 0.7557
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.2253 0.7948
Schistosoma mansoni survival motor neuron protein 0.005 0.1703 0.7557
Trypanosoma brucei cytochrome P450, putative 0.0071 0.2578 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.2253 0.7948
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0071 0.2578 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3000 nM Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes ChEMBL. 10479295

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.