Detailed information for compound 1561935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.156 | Formula: C16H9Cl2F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 6.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)/C(=N\Nc1ccccc1Cl)/C(=O)C(F)(F)F
  • InChi: 1S/C16H9Cl2F3N2O2/c17-10-7-5-9(6-8-10)14(24)13(15(25)16(19,20)21)23-22-12-4-2-1-3-11(12)18/h1-8,22H/b23-13+
  • InChiKey: JXNBUXGRRAFKGY-YDZHTSKRSA-N  


Substructure search Similarity search

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
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 heat shock protein 83-1 0.005 0.1019 0.319
Toxoplasma gondii heat shock protein 75, putative 0.0033 0.0254 0.0032
Echinococcus multilocularis chromobox protein 1 0.0076 0.2204 0.2846
Brugia malayi Hexokinase family protein 0.0055 0.1225 0.1225
Entamoeba histolytica hypothetical protein 0.0039 0.053 0.1125
Plasmodium falciparum hexokinase 0.0087 0.27 0.3606
Brugia malayi Peroxidasin 0.0048 0.0903 0.0903
Schistosoma mansoni heat shock protein 0.005 0.1019 0.1136
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Brugia malayi Heterochromatin protein 1 0.0076 0.2204 0.2204
Brugia malayi Endoplasmin precursor 0.005 0.1019 0.1019
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.1118 0.1441
Brugia malayi Hsp90 protein 0.0033 0.0254 0.0254
Plasmodium vivax heat shock protein 90, putative 0.0033 0.0254 0.0032
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Echinococcus granulosus heat shock protein 0.005 0.1019 0.1136
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Loa Loa (eye worm) blistered cuticle protein 3 0.0048 0.0903 0.0903
Onchocerca volvulus 0.0087 0.27 1
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Entamoeba histolytica heat shock protein 90, putative 0.005 0.1019 0.3125
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Trichomonas vaginalis heat shock protein, putative 0.005 0.1019 0.4458
Loa Loa (eye worm) hexokinase type II 0.0087 0.27 0.27
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0033 0.0231 0.0227
Brugia malayi chromobox protein homolog 3 0.0043 0.0683 0.0683
Onchocerca volvulus 0.0087 0.27 1
Trichomonas vaginalis heat shock protein, putative 0.0043 0.069 0.292
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0903 0.0903
Leishmania major heat shock protein, putative 0.0033 0.0254 0.0094
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0043 0.069 0.0662
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.1118 0.1242
Echinococcus granulosus chromobox protein 1 0.0076 0.2204 0.2846
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Schistosoma mansoni endoplasmin 0.005 0.1019 0.1136
Echinococcus multilocularis hexokinase 0.0087 0.27 0.3562
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Loa Loa (eye worm) endoplasmin 0.005 0.1019 0.1019
Onchocerca volvulus 0.0055 0.1225 0.3969
Loa Loa (eye worm) hexokinase 0.0087 0.27 0.27
Entamoeba histolytica hexokinase 2 0.0087 0.27 1
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Trypanosoma brucei Heat shock protein 83, putative 0.005 0.1019 0.319
Trichomonas vaginalis heat shock protein, putative 0.0036 0.0394 0.1538
Entamoeba histolytica hypothetical protein 0.0039 0.053 0.1125
Trichomonas vaginalis heat shock protein, putative 0.0047 0.0879 0.3804
Trichomonas vaginalis heat shock protein, putative 0.0047 0.0879 0.3804
Mycobacterium ulcerans heat shock protein 90 0.0047 0.0879 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Loa Loa (eye worm) hexokinase 0.0055 0.1225 0.1225
Trypanosoma brucei hexokinase, putative 0.0087 0.27 1
Plasmodium falciparum endoplasmin, putative 0.0036 0.0394 0.045
Schistosoma mansoni hexokinase 0.0087 0.27 0.3562
Trypanosoma cruzi Heat shock protein 83, putative 0.005 0.1019 0.319
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0047 0.0879 0.5
Onchocerca volvulus 0.0048 0.0903 0.2651
Schistosoma mansoni chromobox protein 0.0076 0.2204 0.2846
Trypanosoma cruzi heat shock protein 85, putative 0.005 0.1019 0.319
Schistosoma mansoni peroxidasin 0.0048 0.0903 0.0969
Echinococcus granulosus hexokinase 0.0087 0.27 0.3562
Echinococcus multilocularis hexokinase type 2 0.0087 0.27 0.3562
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.053 0.043
Toxoplasma gondii heat shock protein 90, putative 0.005 0.1019 0.1103
Onchocerca volvulus Peroxidase homolog 0.0048 0.0903 0.2651
Plasmodium falciparum heat shock protein 90, putative 0.019 0.7374 1
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0903 0.0903
Plasmodium vivax heat shock protein, putative 0.019 0.7374 1
Brugia malayi Hexokinase family protein 0.0087 0.27 0.27
Trypanosoma cruzi heat shock protein, putative 0.0033 0.0254 0.0094
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 1 1
Entamoeba histolytica heat shock protein 90, putative 0.005 0.1019 0.3125
Onchocerca volvulus Peroxidase homolog 0.0048 0.0903 0.2651
Echinococcus multilocularis heat shock protein 90 0.005 0.1019 0.1136
Entamoeba histolytica hypothetical protein 0.0039 0.053 0.1125
Loa Loa (eye worm) transcription factor SMAD2 0.0248 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0683 0.2886
Echinococcus granulosus heat shock protein 90 0.0043 0.069 0.0662
Treponema pallidum hexokinase (hxk) 0.0087 0.27 1
Echinococcus multilocularis hexokinase 0.0087 0.27 0.3562
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.0231 0.0231
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0047 0.0879 1
Echinococcus multilocularis peroxidasin 0.0048 0.0903 0.0969
Trypanosoma brucei hexokinase 0.0087 0.27 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0047 0.0879 0.5
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.1118 0.1242
Plasmodium falciparum heat shock protein 90 0.005 0.1019 0.1305
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0903 0.0903
Plasmodium vivax hexokinase, putative 0.0087 0.27 0.3457
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0903 0.2651
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0903 0.0903
Trichomonas vaginalis endoplasmin, putative 0.0036 0.0394 0.1538
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0903 0.0903
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.1118 0.3593
Schistosoma mansoni hypothetical protein 0.0039 0.053 0.043
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.053 0.043
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Schistosoma mansoni chromobox protein 0.0076 0.2204 0.2846
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Echinococcus granulosus heat shock protein 90 0.005 0.1019 0.1136
Loa Loa (eye worm) heat shock protein 75 0.0033 0.0254 0.0254
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0903 0.0903
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Entamoeba histolytica hexokinase 1 0.0087 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0683 0.175
Loa Loa (eye worm) heat shock protein 90 0.005 0.1019 0.1019
Plasmodium vivax endoplasmin, putative 0.005 0.1019 0.1103
Loa Loa (eye worm) hypothetical protein 0.0043 0.0683 0.0683
Echinococcus multilocularis heat shock protein 0.005 0.1019 0.1136
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0116 0.0236
Toxoplasma gondii hexokinase 0.0087 0.27 0.3457
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.053 0.043
Onchocerca volvulus 0.0034 0.0263 0.0036
Giardia lamblia Grp94/Hsp90 0.0047 0.0879 0.5748
Trypanosoma cruzi heat shock protein 90, putative 0.0043 0.069 0.1857
Brugia malayi heat shock protein 90 0.005 0.1019 0.1019
Trypanosoma cruzi hexokinase, putative 0.0087 0.27 1
Plasmodium vivax heat shock protein 86, putative 0.005 0.1019 0.1103
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0047 0.0879 0.2623
Echinococcus granulosus peroxidasin 0.0048 0.0903 0.0969
Trypanosoma cruzi heat shock protein 85, putative 0.0043 0.069 0.1857
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.083 0.2353
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.2204 0.2204
Trypanosoma brucei heat shock protein 84, putative 0.0033 0.0254 0.0094
Giardia lamblia Heat shock protein HSP 90-alpha 0.005 0.1019 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0033 0.0254 0.0033
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Trichomonas vaginalis chromobox protein, putative 0.0076 0.2204 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.1118 0.3593
Trypanosoma cruzi heat shock protein 90, putative 0.005 0.1019 0.319
Trichomonas vaginalis chromobox protein, putative 0.0046 0.083 0.3575
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0903 0.2651
Schistosoma mansoni hypothetical protein 0.0186 0.7164 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Onchocerca volvulus 0.0087 0.27 1
Trypanosoma brucei hexokinase 0.0087 0.27 1
Onchocerca volvulus 0.0048 0.0903 0.2651
Brugia malayi isocitrate dehydrogenase 0.0033 0.0231 0.0231
Brugia malayi hypothetical protein 0.0048 0.0903 0.0903
Echinococcus granulosus hexokinase type 2 0.0087 0.27 0.3562
Trypanosoma cruzi hexokinase, putative 0.0087 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1118 0.1118
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0903 0.0903
Echinococcus multilocularis chromobox protein 1 0.0076 0.2204 0.2846
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0903 0.0903
Onchocerca volvulus Hexokinase homolog 0.0055 0.1225 0.3969
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Trypanosoma cruzi heat shock protein 85, putative 0.005 0.1019 0.319
Loa Loa (eye worm) hexokinase 0.0087 0.27 0.27
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Schistosoma mansoni heat shock protein 0.005 0.1019 0.1136
Brugia malayi hexokinase 0.0087 0.27 0.27
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0683 0.2886
Leishmania major hexokinase, putative 0.0087 0.27 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.083 0.3575
Entamoeba histolytica hypothetical protein 0.0039 0.053 0.1125
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Brugia malayi Blistered cuticle protein 3 0.0048 0.0903 0.0903
Brugia malayi hypothetical protein 0.0052 0.1118 0.1118
Echinococcus multilocularis endoplasmin 0.0047 0.0879 0.0934
Toxoplasma gondii Hsp90 domain-containing protein 0.019 0.7374 1
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Echinococcus granulosus geminin 0.0186 0.7164 1
Onchocerca volvulus Chorion peroxidase homolog 0.0048 0.0903 0.2651
Echinococcus multilocularis heat shock protein 90 0.0043 0.069 0.0662
Echinococcus multilocularis geminin 0.0186 0.7164 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.1118 0.3593
Loa Loa (eye worm) hypothetical protein 0.0048 0.0903 0.0903
Leishmania major hypothetical protein, conserved 0.0052 0.1118 0.3593
Onchocerca volvulus 0.0048 0.0903 0.2651
Echinococcus granulosus hexokinase 0.0087 0.27 0.3562
Leishmania major hexokinase, putative 0.0087 0.27 1
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Schistosoma mansoni hypothetical protein 0.0186 0.7164 1
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Trypanosoma cruzi heat shock protein 85, putative 0.005 0.1019 0.319
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.1118 0.1441
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0231 0.0231
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0116 0.0236
Trypanosoma brucei heat shock protein 90, putative 0.005 0.1019 0.319
Echinococcus multilocularis hexokinase 0.0087 0.27 0.3562
Onchocerca volvulus Dual oxidase homolog 0.0048 0.0903 0.2651
Brugia malayi hypothetical protein 0.0034 0.0276 0.0276
Loa Loa (eye worm) hypothetical protein 0.0059 0.1442 0.1442
Echinococcus granulosus endoplasmin 0.0047 0.0879 0.0934
Loa Loa (eye worm) hypothetical protein 0.0034 0.0263 0.0263
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319
Trypanosoma brucei heat shock protein 90, putative 0.005 0.1019 0.319
Trichomonas vaginalis chromobox protein, putative 0.0076 0.2204 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0033 0.0254 0.0033
Echinococcus granulosus hexokinase 0.0087 0.27 0.3562
Brugia malayi hypothetical protein 0.0039 0.053 0.053
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0903 0.0903
Echinococcus granulosus chromobox protein 1 0.0076 0.2204 0.2846
Schistosoma mansoni heat shock protein 0.0033 0.0254 0.0033
Toxoplasma gondii heat shock protein HSP90 0.005 0.1019 0.1103
Schistosoma mansoni peroxidasin 0.0048 0.0903 0.0969
Schistosoma mansoni endoplasmin 0.005 0.1019 0.1136
Leishmania major heat shock protein 83-1 0.005 0.1019 0.319
Trypanosoma brucei heat shock protein, putative 0.005 0.1019 0.319

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.9 uM Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay ChEMBL. 21570309
IC50 (binding) > 50 uM Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay ChEMBL. 21570309
Inhibition (binding) = 25 % Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 at 100 uM after 5 mins by enzyme immunoassay ChEMBL. 21570309
Inhibition (binding) = 31 % Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 at 0.5 uM after 5 mins by enzyme immunoassay ChEMBL. 21570309

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.