Detailed information for compound 925806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.509 | Formula: C29H23N3O6
  • H donors: 0 H acceptors: 4 LogP: 4.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(/C=C/C(=O)c2cccc(c2)n2nnc(c2)COc2cc(=O)oc3c2cccc3)ccc1OC
  • InChi: 1S/C29H23N3O6/c1-35-26-13-11-19(14-28(26)36-2)10-12-24(33)20-6-5-7-22(15-20)32-17-21(30-31-32)18-37-27-16-29(34)38-25-9-4-3-8-23(25)27/h3-17H,18H2,1-2H3/b12-10+
  • InChiKey: MSEVMZPADSDVSL-ZRDIBKRKSA-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
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.001 0.0405 0.0941
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Schistosoma mansoni amidase 0.0084 0.649 0.649
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0084 0.649 0.649
Trypanosoma cruzi amidase, putative 0.001 0.0405 0.0941
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0058 0.4305 1
Plasmodium falciparum lysophospholipase, putative 0.0058 0.4305 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0084 0.649 0.649
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.001 0.0405 0.0941
Plasmodium falciparum esterase, putative 0.0058 0.4305 1
Mycobacterium ulcerans hypothetical protein 0.0058 0.4305 1
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Loa Loa (eye worm) amidase 0.001 0.0405 0.0407
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0005 0 0.5
Echinococcus multilocularis raf serine:threonine protein kinase 0.0127 1 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.001 0.0405 0.0405
Echinococcus granulosus fatty acid amide hydrolase 1 0.001 0.0405 0.0405
Mycobacterium ulcerans lysophospholipase 0.0058 0.4305 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0058 0.4305 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.001 0.0405 0.0941
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.001 0.0405 0.0405
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0043 0.3144 0.3263
Echinococcus multilocularis fatty acid amide hydrolase 1 0.001 0.0405 0.0405
Echinococcus granulosus dual specificity mitogen activated protein 0.0043 0.3144 0.3144
Brugia malayi amidase 0.0084 0.649 0.6735
Schistosoma mansoni fatty-acid amide hydrolase 0.001 0.0405 0.0405
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0043 0.3144 0.7303
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0058 0.4305 0.5
Plasmodium falciparum lysophospholipase, putative 0.0058 0.4305 1
Loa Loa (eye worm) amidase 0.001 0.0405 0.0407
Trypanosoma brucei monoglyceride lipase, putative 0.0058 0.4305 1
Schistosoma mansoni protein kinase 0.0043 0.3144 0.3144
Trypanosoma cruzi amidase, putative 0.001 0.0405 0.0941
Onchocerca volvulus 0.0005 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Leishmania major monoglyceride lipase, putative 0.0058 0.4305 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0058 0.4305 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0405 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0127 1 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.001 0.0405 0.0405
Brugia malayi Amidase family protein 0.001 0.0405 0.0421
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0405 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.001 0.0405 0.5
Mycobacterium ulcerans peptide amidase, GatA 0.001 0.0405 0.0941
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0043 0.3144 0.316
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0043 0.3144 0.7303
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.4305 1
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Giardia lamblia Kinase, STE STE20 0.0043 0.3144 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.001 0.0405 0.0941
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Brugia malayi Amidase family protein 0.001 0.0405 0.0421
Echinococcus multilocularis dual specificity mitogen activated protein 0.0043 0.3144 0.3144
Plasmodium vivax PST-A protein 0.0058 0.4305 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0084 0.649 0.649
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.001 0.0405 0.0941
Brugia malayi Raf kinase 0.0122 0.9636 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Loa Loa (eye worm) raf kinase 0.0126 0.9949 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0005 0 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.001 0.0405 0.0941
Trichomonas vaginalis STE family protein kinase 0.0043 0.3144 0.7303
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Brugia malayi putative amidase 0.001 0.0405 0.0421
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0043 0.3144 0.7303
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.001 0.0405 0.0941
Trichomonas vaginalis STE family protein kinase 0.0043 0.3144 0.7303
Trichomonas vaginalis STE family protein kinase 0.0043 0.3144 0.7303
Plasmodium falciparum lysophospholipase, putative 0.0058 0.4305 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.649 0.6523
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0058 0.4305 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0084 0.649 0.649
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0405 0.0941
Trypanosoma brucei monoglyceride lipase, putative 0.0058 0.4305 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0084 0.649 0.649
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.001 0.0405 0.0941
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Trypanosoma cruzi monoglyceride lipase, putative 0.0058 0.4305 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0072 0.5484 0.5512
Leishmania major hypothetical protein, conserved 0.001 0.0405 0.0941
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.4305 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 after 24 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 25078311

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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