Detailed information for compound 1092197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.456 | Formula: C22H18N2O2S
  • H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1c(c2ccccc2)c(nc2c1cccc2)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C22H18N2O2S/c1-27(25,26)17-13-11-16(12-14-17)22-20(15-7-3-2-4-8-15)21(23)18-9-5-6-10-19(18)24-22/h2-14H,1H3,(H2,23,24)
  • InChiKey: DQFDBTGRKSFVFQ-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
Ovis aries Cyclooxygenase-1 Starlite/ChEMBL References
Ovis aries Cyclooxygenase-2 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0199 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.0095 0.3526 0.5
Brugia malayi Animal haem peroxidase family protein 0.0095 0.3526 0.5325
Brugia malayi Animal haem peroxidase family protein 0.0095 0.3526 0.5325
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0199 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.3815 0.5769
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.3815 0.3781
Echinococcus granulosus peroxidasin 0.0095 0.3526 0.349
Echinococcus multilocularis peroxidasin 0.0095 0.3526 0.349
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.3815 0.3781
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.022 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.3815 0.3781
Onchocerca volvulus Dual oxidase homolog 0.0095 0.3526 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.022 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.3815 0.095
Entamoeba histolytica hypothetical protein 0.004 0.0055 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0199 1 0.5
Brugia malayi Peroxidasin 0.0095 0.3526 0.5325
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.022 0.0167
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.022 0.5
Brugia malayi Animal haem peroxidase family protein 0.0095 0.3526 0.5325
Schistosoma mansoni aldehyde dehydrogenase 0.0199 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.3815 0.3781
Onchocerca volvulus 0.0095 0.3526 0.5
Onchocerca volvulus 0.0095 0.3526 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.3815 0.3781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.6573 0.6554
Loa Loa (eye worm) acetyltransferase 0.0144 0.6573 1
Schistosoma mansoni aldehyde dehydrogenase 0.0199 1 1
Entamoeba histolytica hypothetical protein 0.004 0.0055 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0199 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0095 0.3526 0.5325
Onchocerca volvulus 0.0095 0.3526 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0055 1
Brugia malayi hypothetical protein 0.0095 0.3526 0.5325
Brugia malayi Blistered cuticle protein 3 0.0095 0.3526 0.5325
Onchocerca volvulus Chorion peroxidase homolog 0.0095 0.3526 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.6573 1
Schistosoma mansoni peroxidasin 0.0095 0.3526 0.349
Onchocerca volvulus Peroxidase homolog 0.0095 0.3526 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0199 1 0.5
Schistosoma mansoni peroxidasin 0.0095 0.3526 0.349
Entamoeba histolytica hypothetical protein 0.004 0.0055 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.014 0.6321 0.63
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.3815 0.3781
Onchocerca volvulus Peroxidasin homolog 0.0095 0.3526 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.6573 0.6554
Toxoplasma gondii aldehyde dehydrogenase 0.0199 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0199 1 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0095 0.3526 0.5
Brugia malayi Animal haem peroxidase family protein 0.0095 0.3526 0.5325
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.3815 0.3781

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.08 uM Inhibition of ovine COX2 by enzyme chemiluminescent enzyme assay ChEMBL. 20061161
IC50 (binding) = 14.4 uM Inhibition of ovine COX1 by enzyme chemiluminescent enzyme assay ChEMBL. 20061161

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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