Detailed information for compound 1658441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.539 | Formula: C29H24N6O3
  • H donors: 2 H acceptors: 3 LogP: 3.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1[nH]c(=O)c2c(n1)N(c1ccccc1)C(=O)N1C2CCC1)NN=C(c1ccccc1)c1ccccc1
  • InChi: 1S/C29H24N6O3/c36-27-23-22-17-10-18-34(22)29(38)35(21-15-8-3-9-16-21)26(23)30-25(31-27)28(37)33-32-24(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22H,10,17-18H2,(H,33,37)(H,30,31,36)
  • InChiKey: WVLKLCNTDWSIKX-UHFFFAOYSA-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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.015 0.6555 1
Loa Loa (eye worm) amidase 0.0026 0.0404 0.0404
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0026 0.0404 0.0616
Trichomonas vaginalis valacyclovir hydrolase, putative 0.015 0.6555 1
Loa Loa (eye worm) hypothetical protein 0.022 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.022 1 1
Toxoplasma gondii exonuclease III APE 0.0018 0 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0151 0.6582 0.6582
Mycobacterium ulcerans peptide amidase, GatA 0.0026 0.0404 0.0616
Echinococcus granulosus fatty acid amide hydrolase 1 0.0026 0.0404 0.0404
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0026 0.0404 0.0404
Brugia malayi putative amidase 0.0026 0.0404 0.0404
Echinococcus granulosus fatty acid amide hydrolase 1 0.022 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.6555 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0026 0.0404 0.0616
Loa Loa (eye worm) amidase 0.0026 0.0404 0.0404
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0026 0.0404 0.0616
Trypanosoma brucei monoglyceride lipase, putative 0.015 0.6555 1
Plasmodium falciparum lysophospholipase, putative 0.015 0.6555 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0026 0.0404 0.0616
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.6555 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.022 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.022 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.015 0.6555 1
Brugia malayi Amidase family protein 0.0026 0.0404 0.0404
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.015 0.6555 1
Plasmodium falciparum lysophospholipase, putative 0.015 0.6555 1
Mycobacterium ulcerans hypothetical protein 0.015 0.6555 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Mycobacterium ulcerans amidase 0.0026 0.0404 0.0616
Mycobacterium ulcerans lysophospholipase 0.015 0.6555 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0026 0.0404 0.0616
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0026 0.0404 0.0616
Mycobacterium ulcerans amidase 0.0026 0.0404 0.0616
Mycobacterium ulcerans amidase 0.0026 0.0404 0.0616
Trypanosoma cruzi amidase, putative 0.0026 0.0404 0.0616
Leishmania major monoglyceride lipase, putative 0.015 0.6555 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0151 0.6582 0.6582
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0026 0.0404 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0026 0.0404 0.5
Trichomonas vaginalis conserved hypothetical protein 0.015 0.6555 1
Plasmodium vivax PST-A protein 0.015 0.6555 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.6555 1
Leishmania major hypothetical protein, conserved 0.0026 0.0404 0.0616
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0026 0.0404 0.0404
Mycobacterium tuberculosis Possible lysophospholipase 0.015 0.6555 1
Trichomonas vaginalis conserved hypothetical protein 0.015 0.6555 1
Mycobacterium ulcerans amidase 0.0026 0.0404 0.0616
Trypanosoma cruzi monoglyceride lipase, putative 0.015 0.6555 1
Plasmodium falciparum esterase, putative 0.015 0.6555 1
Trypanosoma brucei monoglyceride lipase, putative 0.015 0.6555 1
Plasmodium falciparum lysophospholipase, putative 0.015 0.6555 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0026 0.0404 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0026 0.0404 0.0404
Schistosoma mansoni fatty-acid amide hydrolase 0.0026 0.0404 0.0404
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0026 0.0404 0.0616
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0026 0.0404 0.0404
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.6555 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.022 1 1
Trypanosoma cruzi amidase, putative 0.0026 0.0404 0.0616
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0026 0.0404 0.0616
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0026 0.0404 0.0616
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.6555 1
Mycobacterium ulcerans amidase 0.0026 0.0404 0.0616
Brugia malayi Amidase family protein 0.0026 0.0404 0.0404
Schistosoma mansoni amidase 0.022 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 81.89 % Analgesic activity in Swiss albino mouse assessed as inhibition of acetic acid-induced writhing at 0.029 mmol/kg. po dosed 1 hr before acetic acid challenge and measured during 30 mins post acetic acid challenge ChEMBL. 22818041

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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