Detailed information for compound 507105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.292 | Formula: C20H19Cl2F3N4O
  • H donors: 1 H acceptors: 3 LogP: 4.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O)Cc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C20H19Cl2F3N4O/c1-28(9-14-2-4-15(5-3-14)20(23,24)25)10-19(30,11-29-13-26-12-27-29)17-7-6-16(21)8-18(17)22/h2-8,12-13,30H,9-11H2,1H3
  • InChiKey: XICZPEZKZJUUPR-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
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0101 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0069 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Plasmodium vivax PST-A protein 0.0069 0.641 1
Plasmodium falciparum lysophospholipase, putative 0.0069 0.641 1
Plasmodium falciparum esterase, putative 0.0069 0.641 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0101 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0101 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.641 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.641 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.641 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0069 0.641 1
Plasmodium falciparum lysophospholipase, putative 0.0069 0.641 1
Trypanosoma brucei monoglyceride lipase, putative 0.0069 0.641 1
Mycobacterium ulcerans lysophospholipase 0.0069 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0101 1 1
Leishmania major monoglyceride lipase, putative 0.0069 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0101 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.641 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0069 0.641 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0069 0.641 1
Trypanosoma brucei monoglyceride lipase, putative 0.0069 0.641 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0069 0.641 1
Schistosoma mansoni amidase 0.0101 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Mycobacterium ulcerans hypothetical protein 0.0069 0.641 1

Activities

Activity type Activity value Assay description Source Reference
MIC80 (functional) = 30 ng/ml Antifungal activity against Candida albicans CA98001 ChEMBL. 18313295
MIC80 (functional) = 30 ng/ml Antifungal activity against Candida albicans CA98001 ChEMBL. 18313295
MIC80 (functional) = 21130 ng/ml Antifungal activity against Aspergillus fumigatus AF98003 ChEMBL. 18313295

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

1 literature reference was collected for this gene.

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