Detailed information for compound 1433394

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.312 | Formula: C20H13BrN4OS
  • H donors: 0 H acceptors: 1 LogP: 6.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=Nc1ccc(cc1)C(=O)c1ccc2c(c1)Sc1c(N2C)ccc(c1)Br
  • InChi: 1S/C20H13BrN4OS/c1-25-16-8-4-13(20(26)12-2-6-15(7-3-12)23-24-22)10-18(16)27-19-11-14(21)5-9-17(19)25/h2-11H,1H3
  • InChiKey: ZHFSXPZWRPCXMF-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 NADPH oxidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Onchocerca volvulus Dual oxidase homolog Get druggable targets OG5_127219 All targets in OG5_127219
Brugia malayi Blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127219 All targets in OG5_127219
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
Toxoplasma gondii RNA-directed DNA polymerase 0.0536 0.2555 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0536 0.2555 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0114 0.0354 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0536 0.2555 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0536 0.2555 0.5
Giardia lamblia Telomerase catalytic subunit 0.0536 0.2555 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0354 1
Onchocerca volvulus 0.0114 0.0354 0.0142
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0536 0.2555 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 0.0354 0.02
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0114 0.0354 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0114 0.0354 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0114 0.0354 0.5
Schistosoma mansoni hypothetical protein 0.0114 0.0354 0.5
Onchocerca volvulus Deterin homolog 0.0114 0.0354 0.0142
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0114 0.0354 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0088 0.0215 0.6066
Loa Loa (eye worm) hypothetical protein 0.0114 0.0354 1
Brugia malayi Telomerase reverse transcriptase 0.1426 0.7202 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0114 0.0354 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 0.0354 0.02
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0536 0.2555 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0536 0.2555 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13.7 um PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs 3. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2752 (Dose response (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Dose response (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))] ChEMBL. 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.

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