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

Hover on a compound node to display the structore

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
Schistosoma mansoni amidase 0.0084 0.649 0.649
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0005 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0058 0.4305 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.001 0.0405 0.0941
Trypanosoma brucei monoglyceride lipase, putative 0.0058 0.4305 1
Schistosoma mansoni fatty-acid amide hydrolase 0.001 0.0405 0.0405
Brugia malayi Amidase family protein 0.001 0.0405 0.0421
Plasmodium vivax PST-A protein 0.0058 0.4305 1
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.4305 1
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.001 0.0405 0.0941
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0043 0.3144 0.7303
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.001 0.0405 0.5
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Onchocerca volvulus 0.0005 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0058 0.4305 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0043 0.3144 0.316
Echinococcus multilocularis raf serine:threonine protein kinase 0.0127 1 1
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.4305 1
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0043 0.3144 0.7303
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Leishmania major hypothetical protein, conserved 0.001 0.0405 0.0941
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0058 0.4305 1
Trichomonas vaginalis STE family protein kinase 0.0043 0.3144 0.7303
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.001 0.0405 0.0405
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.001 0.0405 0.0941
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.001 0.0405 0.0941
Schistosoma mansoni protein kinase 0.0043 0.3144 0.3144
Mycobacterium ulcerans lysophospholipase 0.0058 0.4305 1
Brugia malayi Amidase family protein 0.001 0.0405 0.0421
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0043 0.3144 0.3263
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0084 0.649 0.649
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0072 0.5484 0.5512
Brugia malayi putative amidase 0.001 0.0405 0.0421
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Trichomonas vaginalis STE family protein kinase 0.0043 0.3144 0.7303
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.001 0.0405 0.0941
Mycobacterium ulcerans peptide amidase, GatA 0.001 0.0405 0.0941
Loa Loa (eye worm) hypothetical protein 0.0084 0.649 0.6523
Plasmodium falciparum esterase, putative 0.0058 0.4305 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0005 0 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0405 0.5
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.001 0.0405 0.0405
Echinococcus granulosus dual specificity mitogen activated protein 0.0043 0.3144 0.3144
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0058 0.4305 1
Brugia malayi amidase 0.0084 0.649 0.6735
Loa Loa (eye worm) amidase 0.001 0.0405 0.0407
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0084 0.649 0.649
Plasmodium falciparum lysophospholipase, putative 0.0058 0.4305 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Trypanosoma cruzi amidase, putative 0.001 0.0405 0.0941
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0043 0.3144 0.7303
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0405 1
Mycobacterium ulcerans hypothetical protein 0.0058 0.4305 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.001 0.0405 0.0405
Trypanosoma cruzi amidase, putative 0.001 0.0405 0.0941
Trypanosoma cruzi monoglyceride lipase, putative 0.0058 0.4305 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.001 0.0405 0.0405
Mycobacterium ulcerans amidase 0.001 0.0405 0.0941
Trichomonas vaginalis STE family protein kinase 0.0043 0.3144 0.7303
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.001 0.0405 0.0941
Loa Loa (eye worm) raf kinase 0.0126 0.9949 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0058 0.4305 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0058 0.4305 1
Echinococcus multilocularis dual specificity mitogen activated protein 0.0043 0.3144 0.3144
Echinococcus granulosus fatty acid amide hydrolase 1 0.0084 0.649 0.649
Plasmodium falciparum lysophospholipase, putative 0.0058 0.4305 1
Giardia lamblia Kinase, STE STE20 0.0043 0.3144 0.5
Loa Loa (eye worm) amidase 0.001 0.0405 0.0407
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.001 0.0405 0.0941
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
Leishmania major monoglyceride lipase, putative 0.0058 0.4305 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0058 0.4305 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.001 0.0405 0.0941
Brugia malayi Raf kinase 0.0122 0.9636 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0084 0.649 0.649
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0405 0.0941
Schistosoma mansoni serine/threonine protein kinase 0.0127 1 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.001 0.0405 0.0405

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.

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