Detailed information for compound 21084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.801 | Formula: C22H13ClF2N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.78 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(=O)n(c(n2)/C=C(/c1ccccc1F)\O)c1ccccc1Cl
  • InChi: 1S/C22H13ClF2N2O2/c23-16-6-2-4-8-19(16)27-21(12-20(28)14-5-1-3-7-17(14)25)26-18-10-9-13(24)11-15(18)22(27)29/h1-12,28H/b20-12-
  • InChiKey: WZQGHABKEFBHHX-NDENLUEZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0034 0.0007 0.0002
Schistosoma mansoni hypothetical protein 0.0054 0.0068 0.0063
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0342 0.096 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0071 0.0122 0.0115
Trichomonas vaginalis conserved hypothetical protein 0.0342 0.096 1
Schistosoma mansoni pyruvate carboxylase 0.0071 0.0122 0.0117
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.1296 0.3917 0.3913
Onchocerca volvulus Prolyl endopeptidase homolog 0.3258 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.3258 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0342 0.096 0.0954
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0342 0.096 0.0948
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0342 0.096 0.0954
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0342 0.096 0.0956
Trypanosoma brucei oligopeptidase b 0.1296 0.3917 0.3913
Trypanosoma cruzi acetyl-CoA carboxylase 0.0116 0.026 0.0253
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.018 0.046 0.0455
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0342 0.096 0.0954
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0104 0.0224 0.0217
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0053 0.0048
Brugia malayi Kringle domain containing protein 0.0036 0.0013 0.0008
Giardia lamblia Alanyl dipeptidyl peptidase 0.0342 0.096 1
Mycobacterium ulcerans pyruvate carboxylase 0.0071 0.0122 0.0294
Leishmania major hypothetical protein, conserved 0.0036 0.0013 0.0006
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0342 0.096 0.0956
Plasmodium vivax aspartyl protease, putative 0.009 0.018 0.176
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0342 0.096 0.0948
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0135 0.032 0.324
Onchocerca volvulus 0.0036 0.0013 0.0006
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0342 0.096 0.0954
Trypanosoma brucei prolyl endopeptidase 0.3258 1 1
Brugia malayi Peptidase family M1 containing protein 0.0034 0.0007 0.0002
Echinococcus multilocularis prolyl endopeptidase 0.3258 1 1
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0342 0.096 0.0954
Loa Loa (eye worm) hypothetical protein 0.0054 0.0068 0.0063
Mycobacterium tuberculosis Probable oxidoreductase 0.0281 0.0772 0.0738
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0342 0.096 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.1296 0.3917 0.3913
Loa Loa (eye worm) aminopeptidase N 0.0034 0.0007 0.0002
Onchocerca volvulus Deterin homolog 0.0054 0.0068 0.0061
Plasmodium vivax aspartyl protease, putative 0.009 0.018 0.176
Plasmodium vivax hypothetical protein, conserved 0.0342 0.096 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0187 0.048 0.0474
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0342 0.096 0.0956
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0071 0.0122 0.0117
Leishmania major carboxylase, putative 0.0071 0.0122 0.0115
Trypanosoma brucei acetyl-CoA carboxylase 0.0187 0.048 0.0474
Echinococcus granulosus acylamino acid releasing enzyme 0.0342 0.096 0.0954
Loa Loa (eye worm) hypothetical protein 0.0342 0.096 0.0956
Schistosoma mansoni acetyl-CoA carboxylase 0.0187 0.048 0.0475
Brugia malayi prolyl oligopeptidase family protein 0.0342 0.096 0.0956
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0342 0.096 0.0954
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.1296 0.3917 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0187 0.048 0.0474
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0071 0.0122 0.0115
Trypanosoma cruzi oligopeptidase b 0.1296 0.3917 0.3913
Brugia malayi prolyl oligopeptidase family protein 0.0342 0.096 0.0956
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0039 0.0023 0.0018
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0342 0.096 1
Toxoplasma gondii aspartyl protease ASP3 0.009 0.018 0.0167
Mycobacterium ulcerans short chain dehydrogenase 0.0281 0.0772 0.1957
Toxoplasma gondii pyruvate carboxylase 0.0071 0.0122 0.0108
Loa Loa (eye worm) subtilase 0.0278 0.0764 0.0759
Loa Loa (eye worm) hypothetical protein 0.0342 0.096 0.0956
Trypanosoma cruzi oligopeptidase b 0.1296 0.3917 0.3913
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0187 0.048 0.0467
Echinococcus multilocularis acylamino acid releasing enzyme 0.0342 0.096 0.0954
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.3258 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0342 0.096 1
Schistosoma mansoni hypothetical protein 0.0036 0.0013 0.0008
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0054 0.0068 0.0061
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0187 0.048 0.0467
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0071 0.0122 0.0115
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0071 0.0122 0.0294
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0071 0.0122 0.0115
Brugia malayi Protein kinase domain containing protein 0.0036 0.0013 0.0008
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0053 0.0048
Toxoplasma gondii prolyl endopeptidase 0.3258 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0053 0.0048
Schistosoma mansoni cathepsin D (A01 family) 0.0103 0.0221 0.0216
Brugia malayi Subtilase family protein 0.0278 0.0764 0.0759
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0071 0.0122 0.0115
Loa Loa (eye worm) hypothetical protein 0.0054 0.0068 0.0063
Plasmodium falciparum plasmepsin IX 0.009 0.018 0.176
Echinococcus multilocularis tissue type plasminogen activator 0.0036 0.0013 0.0006
Toxoplasma gondii hypothetical protein 0.0342 0.096 0.0948
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0278 0.0764 0.0759
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0053 0.0048
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.1296 0.3917 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.1296 0.3917 0.3913
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0342 0.096 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0071 0.0122 0.0117
Leishmania major oligopeptidase b 0.1296 0.3917 0.3913
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0054 0.0068 0.0063
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0071 0.0122 0.0294
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.3258 1 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.1296 0.3917 0.3913
Plasmodium falciparum peptidase, putative 0.0342 0.096 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0054 0.0068 0.0061
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.2916 0.8941 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0342 0.096 0.0954
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0342 0.096 0.0954
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0342 0.096 0.0956
Brugia malayi Peptidase family M1 containing protein 0.0034 0.0007 0.0002
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.1296 0.3917 0.3913
Leishmania major acetyl-CoA carboxylase, putative 0.0187 0.048 0.0474
Entamoeba histolytica prolyl oligopeptidase family protein 0.0342 0.096 1
Brugia malayi Carboxyl transferase domain containing protein 0.018 0.046 0.0455
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0071 0.0122 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0342 0.096 0.0954
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0054 0.0068 0.0063
Loa Loa (eye worm) prolyl oligopeptidase 0.0342 0.096 0.0956
Entamoeba histolytica hypothetical protein, conserved 0.0342 0.096 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0342 0.096 0.0954
Plasmodium falciparum plasmepsin X 0.009 0.018 0.176
Giardia lamblia Alanyl dipeptidyl peptidase 0.0342 0.096 1
Mycobacterium tuberculosis Probable peptidase 0.1296 0.3917 0.4304
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0135 0.032 0.324
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0071 0.0122 0.0115
Brugia malayi prolyl oligopeptidase family protein 0.0342 0.096 0.0956
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0013 0.0006
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0054 0.0068 0.0061
Trypanosoma cruzi hypothetical protein, conserved 0.0342 0.096 0.0954
Brugia malayi hypothetical protein 0.0034 0.0007 0.0002
Trypanosoma brucei unspecified product 0.0047 0.0046 0.0039
Echinococcus granulosus inhibitor of apoptosis protein 0.0054 0.0068 0.0061
Brugia malayi prolyl oligopeptidase family protein 0.0342 0.096 0.0956
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0054 0.0068 0.0063
Loa Loa (eye worm) hypothetical protein 0.0036 0.0013 0.0008
Loa Loa (eye worm) TK/ROR protein kinase 0.0036 0.0013 0.0008
Chlamydia trachomatis biotin carboxylase 0.0065 0.0102 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0036 0.0013 0.0006
Trypanosoma cruzi hypothetical protein, conserved 0.0342 0.096 0.0954
Schistosoma mansoni inhibitor of apoptosis protein 0.0054 0.0068 0.0063
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0071 0.0122 0.0294
Trypanosoma cruzi prolyl endopeptidase 0.3258 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0342 0.096 1
Loa Loa (eye worm) hypothetical protein 0.3258 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0342 0.096 0.0956
Onchocerca volvulus 0.0054 0.0068 0.0061
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0071 0.0122 0.0115
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0104 0.0224 0.0217
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.1296 0.3917 0.4304
Schistosoma mansoni cathepsin D (A01 family) 0.0103 0.0221 0.0216
Entamoeba histolytica aminopeptidase, putative 0.0034 0.0007 0.0073
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0342 0.096 0.0954
Echinococcus granulosus prolyl endopeptidase 0.3258 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 30 uM Antagonist potency against functional AMPA receptor by kainate-induced Ca+2 in rat cerebellar granule neurons in primary culture ChEMBL. 10866381
IC50 (functional) > 30 uM Antagonist potency against functional AMPA receptor by kainate-induced Ca+2 in rat cerebellar granule neurons in primary culture ChEMBL. 10866381

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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