Detailed information for compound 343165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.253 | Formula: C21H14Cl2N2O3
  • H donors: 3 H acceptors: 4 LogP: 5.19 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)n1cc(nc1c1ccc(cc1Cl)O)c1ccc(cc1Cl)O
  • InChi: 1S/C21H14Cl2N2O3/c22-18-9-14(27)5-7-16(18)20-11-25(12-1-3-13(26)4-2-12)21(24-20)17-8-6-15(28)10-19(17)23/h1-11,26-28H
  • InChiKey: HZOJRKQNFXRROG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) 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
Loa Loa (eye worm) glutamate receptor 1 0.0197 0.1653 1
Echinococcus multilocularis NMDA receptor 0.0101 0.0563 0.0563
Schistosoma mansoni ATP-binding cassette transporter 0.0197 0.1653 0.2143
Onchocerca volvulus Peroxidasin homolog 0.0063 0.0131 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0249 0.2245 0.2245
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.026 0.2369 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0532 0.5468 0.5468
Schistosoma mansoni glutamate receptor NMDA 0.0729 0.7713 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0361 0.3524 0.3524
Echinococcus granulosus nmda type glutamate receptor 0.0532 0.5468 0.6081
Onchocerca volvulus Peroxidase homolog 0.0063 0.0131 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Echinococcus multilocularis nmda type glutamate receptor 0.0841 0.8992 0.8992
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Echinococcus granulosus glutamate receptor NMDA 0.048 0.4876 0.5422
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0249 0.2245 0.2497
Echinococcus granulosus nmda type glutamate receptor 0.0841 0.8992 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0249 0.2245 0.2497
Onchocerca volvulus Peroxidase homolog 0.0063 0.0131 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0249 0.2245 0.2245
Schistosoma mansoni glutamate receptor kainate 0.0197 0.1653 0.2143
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0131 0.0795
Loa Loa (eye worm) glutamate receptor 2 0.0197 0.1653 1
Schistosoma mansoni glutamate receptor AMPA 0.0197 0.1653 0.2143
Echinococcus multilocularis glutamate receptor NMDA 0.048 0.4876 0.4876
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Echinococcus multilocularis glutamate receptor 2 0.0197 0.1653 0.1653
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Schistosoma mansoni peroxidasin 0.0063 0.0131 0.017
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0131 0.0795
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Echinococcus granulosus peroxidasin 0.0063 0.0131 0.0146
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0101 0.0563 0.0626
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0249 0.2245 0.2497
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0131 0.0795
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Trypanosoma cruzi extracellular receptor, putative 0.0052 0 0.5
Schistosoma mansoni hypothetical protein 0.0101 0.0563 0.073
Onchocerca volvulus 0.0063 0.0131 1
Onchocerca volvulus 0.0063 0.0131 1
Echinococcus granulosus glutamate receptor 2 0.0249 0.2245 0.2497
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0101 0.0563 0.0563
Echinococcus granulosus glutamate receptor 2 0.0148 0.109 0.1212
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0131 0.0795
Echinococcus multilocularis glutamate receptor 2 0.0148 0.109 0.109
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.026 0.2369 0.5
Entamoeba histolytica hypothetical protein 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Onchocerca volvulus Chorion peroxidase homolog 0.0063 0.0131 1
Brugia malayi Peroxidasin 0.0063 0.0131 0.0795
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0101 0.0563 0.0626
Loa Loa (eye worm) blistered cuticle protein 3 0.0063 0.0131 0.0795
Schistosoma mansoni glutamate receptor kainate 0.0197 0.1653 0.2143
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Leishmania major extracellular receptor, putative 0.0052 0 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.026 0.2369 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Echinococcus multilocularis glutamate receptor 2 0.0249 0.2245 0.2245
Echinococcus granulosus glutamate receptor subunit protein glur 0.0101 0.0563 0.0626
Echinococcus granulosus glutamate NMDA receptor subunit 0.0197 0.1653 0.1838
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0131 0.0795
Brugia malayi Glutamate receptor 1 precursor 0.0197 0.1653 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Loa Loa (eye worm) hypothetical protein 0.0063 0.0131 0.0795
Brugia malayi hypothetical protein 0.0063 0.0131 0.0795
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0101 0.0563 0.0626
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0101 0.0563 0.0563
Onchocerca volvulus 0.0063 0.0131 1
Onchocerca volvulus Dual oxidase homolog 0.0063 0.0131 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0131 0.0795
Brugia malayi Glutamate receptor 2 precursor 0.0197 0.1653 1
Schistosoma mansoni glutamate receptor kainate 0.0197 0.1653 0.2143
Schistosoma mansoni glutamate receptor AMPA 0.0197 0.1653 0.2143
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0131 0.0795
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.026 0.2369 0.5
Echinococcus multilocularis peroxidasin 0.0063 0.0131 0.0131
Schistosoma mansoni glutamate receptor NMDA 0.0197 0.1653 0.2143
Chlamydia trachomatis glutamine binding protein 0.026 0.2369 0.5
Schistosoma mansoni peroxidasin 0.0063 0.0131 0.017
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0249 0.2245 0.2245
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0249 0.2245 0.2497
Onchocerca volvulus Peroxidasin homolog 0.0063 0.0131 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.026 0.2369 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0131 0.0795
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0197 0.1653 0.1653
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0101 0.0563 0.0563
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0131 0.0795
Brugia malayi Blistered cuticle protein 3 0.0063 0.0131 0.0795
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0249 0.2245 0.2245

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Decrease in COX activity ChEMBL. 17352461
Activity (ADMET) 0 Cytotoxicity against MCF7-2a cells at 10 uM ChEMBL. 17352461
IC50 (binding) = 8.4 uM Inhibitory concentration against human cyclooxygenase-1 evaluated by enzyme linked immunosorbant assay ChEMBL. 16190777
IC50 (binding) = 8.4 uM Inhibitory concentration against human cyclooxygenase-1 evaluated by enzyme linked immunosorbant assay ChEMBL. 16190777
IC50 (binding) = 9.4 uM Inhibitory concentration against human cyclooxygenase-2 evaluated by enzyme linked immunosorbant assay ChEMBL. 16190777
IC50 (binding) = 9.4 uM Inhibitory concentration against human cyclooxygenase-2 evaluated by enzyme linked immunosorbant assay ChEMBL. 16190777
Inhibition (functional) = 0 % Treatment upon control percent inhibition against hormone dependent MCF-7 breast cancer cells at 10 uM concentration ChEMBL. 16190777
Inhibition (functional) = 0 % Treatment upon control percent inhibition against hormone dependent MCF-7 breast cancer cells at 10 uM concentration ChEMBL. 16190777
RBA (binding) = 0.09 % Displacement of [3H]estradiol from calf ER alpha after 16 hrs relative to estradiol ChEMBL. 17352461
RBA (binding) = 0.09 % Displacement of [3H]estradiol from calf ER alpha after 16 hrs relative to estradiol ChEMBL. 17352461

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

2 literature references were collected for this gene.

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