Detailed information for compound 1089534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.333 | Formula: C19H13F4N5O
  • H donors: 1 H acceptors: 4 LogP: 1.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1F)[nH]c(=O)cc2Cn1c(nc2c1nccn2)C1CC(C1)(F)F
  • InChi: 1S/C19H13F4N5O/c20-12-2-1-11-9(5-13(29)26-15(11)14(12)21)8-28-17(10-6-19(22,23)7-10)27-16-18(28)25-4-3-24-16/h1-5,10H,6-8H2,(H,26,29)
  • InChiKey: ACDZDYRBTXIKDM-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 3 (endothelial cell) Starlite/ChEMBL References
Homo sapiens 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
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 1 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0091 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 1 1
Leishmania major p450 reductase, putative 0.0091 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0091 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Giardia lamblia Hypothetical protein 0.0081 0.7743 0.5
Trypanosoma cruzi p450 reductase, putative 0.0091 1 0.5
Chlamydia trachomatis sulfite reductase 0.0056 0.2407 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.2407 0.2407
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.7743 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0151 0.0151
Brugia malayi FAD binding domain containing protein 0.0091 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0091 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.12 uM Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay ChEMBL. 20931971
EC50 (binding) = 1.1 uM Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay ChEMBL. 20931971
EC50 (binding) = 9.2 uM Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay ChEMBL. 20931971
T1/2 (ADMET) > 120 min Half life in mouse liver microsomes assessed as formation of oxidation product and glucuronide conjugate ChEMBL. 20931971

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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