Detailed information for compound 1861521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.354 | Formula: C18H18FN3
  • H donors: 2 H acceptors: 1 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CCNCc1ccc2c(c1)nc(cc2)N
  • InChi: 1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
  • InChiKey: YXSBPQQVHVXHJN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Nitric-oxide synthase, endothelial No references
Homo sapiens nitric oxide synthase 1 (neuronal) No references
Rattus norvegicus Nitric-oxide synthase, brain No references
Mus musculus nitric oxide synthase 2, inducible No references

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
Chlamydia trachomatis sulfite reductase 0.0073 0.5564 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0118 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.1384 0.1384
Loa Loa (eye worm) FAD binding domain-containing protein 0.0073 0.5564 0.5564
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0118 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0118 1 1
Leishmania major cytochrome P450 reductase, putative 0.0105 0.8682 0.8504
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.1384 0.1384
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0045 0.2839 0.1873
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0073 0.5564 0.4852
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0045 0.2839 0.1873
Brugia malayi intermediate filament protein 0.003 0.1384 0.1384
Trypanosoma cruzi p450 reductase, putative 0.0118 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0118 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0118 1 0.5
Echinococcus multilocularis methionine synthase reductase 0.0073 0.5564 0.4852
Schistosoma mansoni diflavin oxidoreductase 0.0059 0.4158 0.3219
Plasmodium vivax hypothetical protein, conserved 0.0045 0.2839 0.1873
Leishmania major hypothetical protein, conserved 0.0045 0.2839 0.1873
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2839 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0045 0.2839 0.1873
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0118 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0059 0.4158 1
Loa Loa (eye worm) hypothetical protein 0.0118 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0105 0.8682 0.8159
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0118 1 1
Brugia malayi flavodoxin family protein 0.0045 0.2839 0.2839
Loa Loa (eye worm) hypothetical protein 0.003 0.1384 0.1384
Loa Loa (eye worm) FAD binding domain-containing protein 0.0118 1 1
Onchocerca volvulus 0.003 0.1384 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.1189 0.1189
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0118 1 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.1384 0.1384
Leishmania major p450 reductase, putative 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2839 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0045 0.2839 0.1873
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0118 1 1
Echinococcus granulosus methionine synthase reductase 0.0073 0.5564 0.4852
Toxoplasma gondii flavodoxin domain-containing protein 0.0059 0.4158 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.006 0.4246 0.3322
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2839 0.5
Brugia malayi hypothetical protein 0.0018 0.0202 0.0202
Brugia malayi hypothetical protein 0.0028 0.1189 0.1189
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2839 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0118 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0118 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0105 0.8682 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0118 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0105 0.8682 0.8504
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0045 0.2839 0.1873
Loa Loa (eye worm) flavodoxin family protein 0.0045 0.2839 0.2839
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2839 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0118 1 1
Treponema pallidum flavodoxin 0.0045 0.2839 0.5
Brugia malayi FAD binding domain containing protein 0.0073 0.5564 0.5564
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0118 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0118 1 1
Onchocerca volvulus 0.003 0.1384 0.5
Giardia lamblia Hypothetical protein 0.0105 0.8682 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1329 0.1329
Plasmodium falciparum nitric oxide synthase, putative 0.0118 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0045 0.2839 0.1873
Brugia malayi FAD binding domain containing protein 0.0118 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 74 nM Enzyme Inhibition Assay BINDINGDB. No reference
Ki (binding) = 75 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 485 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 493 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 9140 nM Inhibition Assay BINDINGDB. No reference

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.