Detailed information for compound 1565510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.401 | Formula: C22H18F2N4O
  • H donors: 1 H acceptors: 3 LogP: 2.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1CN(c1cnccn1)Cc1cc(=O)[nH]c2c1ccc(c2F)F
  • InChi: 1S/C22H18F2N4O/c1-14-4-2-3-5-15(14)12-28(19-11-25-8-9-26-19)13-16-10-20(29)27-22-17(16)6-7-18(23)21(22)24/h2-11H,12-13H2,1H3,(H,27,29)
  • InChiKey: VTEVEQHENPPCQK-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
Homo sapiens nitric oxide synthase 3 (endothelial cell) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 2, inducible Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) 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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.8237 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.8237 1
Brugia malayi FAD binding domain containing protein 0.0091 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 0.8237 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0151 0.0151
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0083 0.8237 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0091 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.8237 1
Schistosoma mansoni cytochrome P450 reductase 0.0091 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0091 1 1
Brugia malayi Probable ClpP-like protease 0.0083 0.8237 0.7678
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 1 1
Leishmania major p450 reductase, putative 0.0091 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 1 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 0.8237 1
Echinococcus multilocularis methionine synthase reductase 0.0056 0.2407 0.0502
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.8237 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0055 0.2006 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 0.8237 0.7795
Giardia lamblia Hypothetical protein 0.0081 0.7743 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 1 0.5
Trypanosoma cruzi p450 reductase, putative 0.0091 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.8237 0.7678
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 0.8237 0.7795
Schistosoma mansoni peptidase Clp (S14 family) 0.0083 0.8237 0.8237
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0055 0.2006 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Echinococcus granulosus methionine synthase reductase 0.0056 0.2407 0.0502
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.8237 0.2189
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.2407 0.2407
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.7743 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.01 uM Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay ChEMBL. 22182498
IC50 (binding) = 0.046 uM Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay ChEMBL. 22182498
IC50 (binding) = 13 uM Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay ChEMBL. 22182498

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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