Detailed information for compound 2019499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.855 | Formula: C19H21ClFN5
  • H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CC1CC1NCCc1ccnc(n1)n1cncc1.Cl
  • InChi: 1S/C19H20FN5.ClH/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25;/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2;1H
  • InChiKey: YUNJDRCKQFFCDE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Nitric-oxide synthase, brain Starlite/ChEMBL References
Bos taurus Nitric-oxide synthase, endothelial Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Mus musculus nitric oxide synthase 2, inducible Starlite/ChEMBL 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
Giardia lamblia Nitric oxide synthase, inducible 0.0105 0.87 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0105 0.87 0.8159
Schistosoma mansoni NADPH flavin oxidoreductase 0.006 0.4326 0.0151
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0118 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0045 0.2939 0.2939
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0118 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0118 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0118 1 1
Giardia lamblia Hypothetical protein 0.0105 0.87 0.5
Leishmania major hypothetical protein, conserved 0.0045 0.2939 0.2939
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0118 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0045 0.2939 0.2939
Treponema pallidum flavodoxin 0.0045 0.2939 0.5
Chlamydia trachomatis sulfite reductase 0.0073 0.5626 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0118 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0118 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2939 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0105 0.87 0.8159
Leishmania major cytochrome P450 reductase, putative 0.0105 0.87 0.87
Leishmania major p450 reductase, putative 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2939 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0118 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0118 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0045 0.2939 0.2939
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2939 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0045 0.2939 0.2939
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0045 0.2939 0.2939
Loa Loa (eye worm) FAD binding domain-containing protein 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2939 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0118 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0118 1 1
Trypanosoma cruzi p450 reductase, putative 0.0118 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0045 0.2939 0.5
Brugia malayi FAD binding domain containing protein 0.0073 0.5626 0.5626
Toxoplasma gondii flavodoxin domain-containing protein 0.0059 0.4239 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0073 0.5626 0.5626
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0073 0.5626 0.2407
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0118 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0118 1 1
Brugia malayi flavodoxin family protein 0.0045 0.2939 0.2939
Plasmodium falciparum nitric oxide synthase, putative 0.0118 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0059 0.4239 0.5
Brugia malayi FAD binding domain containing protein 0.0118 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0118 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.04 uM Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay ChEMBL. 25489882
Ki (binding) = 0.358 uM Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay ChEMBL. 25489882
Ki (binding) = 2.9 uM Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay ChEMBL. 25489882
Ki (binding) = 14.5 uM Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay ChEMBL. 25489882

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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