Detailed information for compound 1687655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.306 | Formula: C18H13FN2O2
  • H donors: 1 H acceptors: 1 LogP: 3.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)cc([nH]2)c1onc(c1)c1cccc(c1)F
  • InChi: 1S/C18H13FN2O2/c1-22-14-5-6-15-12(8-14)9-17(20-15)18-10-16(21-23-18)11-3-2-4-13(19)7-11/h2-10,20H,1H3
  • InChiKey: VZECXRQGJVNKSX-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 guanine nucleotide binding protein G(s) subunit 0.0047 0.0517 0.0095
Loa Loa (eye worm) hypothetical protein 0.0045 0.047 0.047
Brugia malayi Glycosyl hydrolases family 38 protein 0.0045 0.047 0.035
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1
Brugia malayi lysosomal alpha-mannosidase 0.0045 0.047 0.035
Loa Loa (eye worm) hypothetical protein 0.0192 0.4704 0.4704
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0045 0.047 0.0878
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0517 0.0616
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0517 0.0965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0517 0.0616
Loa Loa (eye worm) hypothetical protein 0.0048 0.0545 0.0545
Schistosoma mansoni vesicular acetylcholine transporter 0.0215 0.5361 1
Echinococcus granulosus lysosomal alpha mannosidase 0.0045 0.047 0.0526
Loa Loa (eye worm) hypothetical protein 0.0041 0.0355 0.0355
Brugia malayi vesicular acetylcholine transporter unc-17 0.0215 0.5361 0.5302
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0048 0.0545 0.0153
Loa Loa (eye worm) mannosidase 0.0048 0.0545 0.0545
Echinococcus multilocularis vesicular acetylcholine transporter 0.0215 0.5361 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0517 0.0965
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0048 0.0545 1
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0045 0.047 0.0878
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0048 0.0545 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0568 0.0449
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0568 0.0449
Mycobacterium ulcerans alpha-mannosidase 0.0045 0.047 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0215 0.5361 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0517 0.0517
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0048 0.0545 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0568 0.0568
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0045 0.047 0.0395
Echinococcus granulosus mannosyl oligosaccharide 12 alpha mannosidase 0.0048 0.0545 0.0671
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0048 0.0545 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0517 0.0397
Brugia malayi Glycosyl hydrolases family 38 protein 0.0067 0.1111 0.0999
Loa Loa (eye worm) hypothetical protein 0.0067 0.1111 0.1111
Brugia malayi Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform 1 0.0048 0.0545 0.0426
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0048 0.0545 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0045 0.047 0.035
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1
Echinococcus granulosus alpha mannosidase 2 0.0039 0.0278 0.0153
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0545 1
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0045 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0033 0.0125 0.0125
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0376 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0376 1 0.5
Echinococcus multilocularis alpha mannosidase 2 0.0067 0.1111 0.131
Echinococcus granulosus endoplasmic reticulum mannosyl oligosaccharide 0.0048 0.0545 0.0671
Loa Loa (eye worm) hypothetical protein 0.0049 0.0568 0.0568
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0517 0.0095
Echinococcus multilocularis transfer RNA-Trp 0.0048 0.0545 0.0153
Loa Loa (eye worm) hypothetical protein 0.0376 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0278 0.0278
Schistosoma mansoni hypothetical protein 0.0033 0.0125 0.0233
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0048 0.0545 0.1017
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0215 0.5361 1
Echinococcus multilocularis mannosyl oligosaccharide 1,2 alpha mannosidase 0.0048 0.0545 0.0153
Schistosoma mansoni mannosidase alpha class 2a 0.0067 0.1111 0.2073
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0517 0.0965
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0048 0.0545 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0376 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0545 0.0545
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0215 0.5361 0.5361
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0048 0.0545 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 97.9 uM Cytotoxicity against human Calu3 cells assessed as cell viability after 72 hrs by WST-1 assay ChEMBL. 22955095

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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