Detailed information for compound 937255

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.391 | Formula: C23H16FN3O
  • H donors: 1 H acceptors: 2 LogP: 5.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)c1nc2ccccc2c2c1nc(o2)NCc1ccccc1
  • InChi: 1S/C23H16FN3O/c24-17-10-6-9-16(13-17)20-21-22(18-11-4-5-12-19(18)26-20)28-23(27-21)25-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,27)
  • InChiKey: ZECIKXZUSNCJDM-UHFFFAOYSA-N  


Substructure search Similarity search

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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1448 0.3089
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0666 0.5903
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.6412 0.6412
Toxoplasma gondii melibiase subfamily protein 0.0101 0.2984 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.2984 0.6367
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0101 0.2984 0.3308
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.006 0.1129 1
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.102 0.1131
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.5708 0.5708
Brugia malayi MAP kinase sur-1 0.005 0.0666 0.0666
Trypanosoma brucei protein kinase, putative 0.005 0.0666 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.1448 0.1448
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1106 0.1226
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.1129 0.1252
Trichomonas vaginalis glucosylceramidase, putative 0.0254 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.102 0.1131
Trichomonas vaginalis glucosylceramidase, putative 0.0254 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1106 0.9797
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0666 0.0666
Schistosoma mansoni jumonji domain containing protein 0.0058 0.102 0.2177
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0666 1
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.6002 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0666 0.5903
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0666 0.1422
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1106 0.236
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.2984 0.6367
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0666 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0666 0.0739
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0666 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Brugia malayi jmjC domain containing protein 0.0058 0.102 0.102
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.5708 0.6329
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Brugia malayi jmjC domain containing protein 0.0058 0.102 0.102
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0666 0.0666
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0666 0.0739
Brugia malayi Melibiase family protein 0.0067 0.1448 0.1448
Brugia malayi hypothetical protein 0.0233 0.9019 0.9019
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.102 0.2177
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.1129 0.1252
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.9019 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.5708 0.6329
Trichomonas vaginalis glucosylceramidase, putative 0.0254 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.5708 0.6329
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1106 0.3707
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0666 0.0739
Schistosoma mansoni hypothetical protein 0.0048 0.0544 0.1161
Loa Loa (eye worm) hypothetical protein 0.0233 0.9019 0.9019
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1448 0.3089
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.1129 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.1129 0.1129
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0254 1 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0544 0.1161
Schistosoma mansoni alpha-glucosidase 0.0138 0.4686 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.102 0.1131
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.006 0.1129 0.2409
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0666 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.102 0.2177
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0781 0.0781
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.2984 0.6367
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0666 0.0666
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.9019 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.102 0.1131
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0101 0.2984 0.3308
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0666 0.0666
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0666 0.2233
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1106 0.1226
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.1129 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.1129 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6002 0.6002
Onchocerca volvulus 0.0093 0.2615 0.3795
Trichomonas vaginalis glucosylceramidase, putative 0.0254 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.5708 0.5708
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0666 0.5
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0101 0.2984 0.3308
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.102 0.102
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.1448 0.1448
Trichomonas vaginalis glucosylceramidase, putative 0.0254 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.6412 0.6412
Trichomonas vaginalis glucosylceramidase, putative 0.0254 1 1
Schistosoma mansoni alpha-glucosidase 0.0138 0.4686 1
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0666 0.0739
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.2984 0.6367
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1106 0.236
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0666 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0544 0.0544
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0666 0.0666

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 99 % Antitubercular activity against Mycobacterium tuberculosis H37Rv at MIC after 24 hrs by broth microdilution method ChEMBL. 20034708
IZ (functional) = 23 mm Antimicrobial activity against Escherichia coli ATTC 25923 at MIC after 3 to 4 days by disc diffusion method ChEMBL. 20034708
MIC (functional) = 1 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 24 hrs by broth microdilution method ChEMBL. 20034708
MIC (functional) = 6.25 ug ml-1 Antimicrobial activity against Escherichia coli ATTC 25923 after 16 to 18 hrs by serial dilution method ChEMBL. 20034708

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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