Detailed information for compound 1744663

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 627.375 | Formula: C25H28BrN2O10P
  • H donors: 1 H acceptors: 5 LogP: 2.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Br/C=C/c1cn([C@@H]2O[C@@H]([C@H](C2)OC(=O)C(=O)C(C)(C)C)COP2(=O)OCc3c(O2)c(C)ccc3)c(=O)[nH]c1=O
  • InChi: 1S/C25H28BrN2O10P/c1-14-6-5-7-16-12-34-39(33,38-20(14)16)35-13-18-17(37-23(31)21(29)25(2,3)4)10-19(36-18)28-11-15(8-9-26)22(30)27-24(28)32/h5-9,11,17-19H,10,12-13H2,1-4H3,(H,27,30,32)/b9-8+/t17-,18+,19+,39?/m0/s1
  • InChiKey: OINLYAIKJKWWSJ-GUMQRPBGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) acetylcholinesterase 1 0.0201 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0038 0.0669 0.0248
Loa Loa (eye worm) aminopeptidase N 0.0052 0.1489 0.1489
Mycobacterium ulcerans aminopeptidase N PepN 0.0052 0.1489 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0201 1 1
Brugia malayi Peptidase family M1 containing protein 0.0041 0.082 0.0406
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0041 0.082 0.082
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0052 0.1489 0.1105
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0052 0.1489 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432
Schistosoma mansoni BC026374 protein (S09 family) 0.0034 0.0432 0.0432
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432
Echinococcus multilocularis aminopeptidase N 0.0041 0.082 0.0406
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0052 0.1489 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0432 0.0432
Echinococcus granulosus aminopeptidase N 0.0041 0.082 0.0406
Entamoeba histolytica aminopeptidase, putative 0.0052 0.1489 0.5
Onchocerca volvulus 0.0041 0.082 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Echinococcus multilocularis carboxylesterase 5A 0.0201 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432
Brugia malayi hypothetical protein 0.0041 0.082 0.0406
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0432 0.0432
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0052 0.1489 1
Schistosoma mansoni acetylcholinesterase 0.0034 0.0432 0.0432
Loa Loa (eye worm) hypothetical protein 0.0201 1 1
Echinococcus multilocularis acetylcholinesterase 0.0201 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432
Trypanosoma cruzi Aminopeptidase M1, putative 0.0041 0.082 0.5508
Trypanosoma cruzi aminopeptidase, putative 0.0052 0.1489 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0034 0.0432 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0052 0.1489 1
Loa Loa (eye worm) carboxylesterase 0.0034 0.0432 0.0432
Brugia malayi Carboxylesterase family protein 0.0201 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0052 0.1489 1
Echinococcus multilocularis acetylcholinesterase 0.0201 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Brugia malayi Peptidase family M1 containing protein 0.0052 0.1489 0.1105
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432
Echinococcus granulosus acetylcholinesterase 0.0201 1 1
Loa Loa (eye worm) carboxylesterase 0.0034 0.0432 0.0432
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Mycobacterium tuberculosis Carboxylesterase LipT 0.0034 0.0432 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 1 1
Loa Loa (eye worm) carboxylesterase 0.0201 1 1
Echinococcus granulosus carboxylesterase 5A 0.0201 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0034 0.0432 0.0432
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0432 0.0432
Schistosoma mansoni gliotactin 0.0034 0.0432 0.0432
Onchocerca volvulus 0.0041 0.082 1
Echinococcus granulosus acetylcholinesterase 0.0201 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0034 0.0432 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0052 0.1489 0.1105
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0052 0.1489 0.1489
Loa Loa (eye worm) hypothetical protein 0.0034 0.0432 0.0432

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 57 uM Cytotoxic concentration for inhibition of human lymphoblastoid P3HR-1 cell growth ChEMBL. 12408726

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.

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