Detailed information for compound 1466012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.334 | Formula: C18H16F3N3O
  • H donors: 0 H acceptors: 2 LogP: 4.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccc(cc1)OC(c1ccccc1)CCn1cncn1)(F)F
  • InChi: 1S/C18H16F3N3O/c19-18(20,21)15-6-8-16(9-7-15)25-17(14-4-2-1-3-5-14)10-11-24-13-22-12-23-24/h1-9,12-13,17H,10-11H2
  • InChiKey: NFQRRWAZNKEPEE-UHFFFAOYSA-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
Chlamydia trachomatis methionine--tRNA ligase 0.0087 0.0775 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0775 0.0889
Toxoplasma gondii methionyl-tRNA synthetase 0.0228 0.2578 1
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0087 0.0775 0.0708
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.0172 0.0106
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0233 0.0171
Echinococcus granulosus dna polymerase kappa 0.004 0.0172 0.0106
Giardia lamblia Leucyl-tRNA synthetase 0.0087 0.0775 0.2061
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0087 0.0775 0.0746
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0228 0.2578 0.7222
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0172 0.0106
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0204 0.017
Leishmania major DNA polymerase kappa, putative 0.004 0.0172 0.0491
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0302 0.3513 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.006 0.0434 0.1235
Echinococcus granulosus methionine tRNA synthetase 0.0228 0.2578 0.2661
Giardia lamblia DINP protein human, muc B family 0.004 0.0172 0.0292
Brugia malayi methionyl-tRNA synthetase 0.0087 0.0775 0.0889
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.0434 0.1442
Trichomonas vaginalis ap endonuclease, putative 0.006 0.0434 0.0267
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0228 0.2578 1
Plasmodium vivax SET domain protein, putative 0.0102 0.0962 0.3549
Leishmania major DNA polymerase eta, putative 0.0066 0.0498 0.1419
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0228 0.2578 1
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0172 0.0452
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.1528 0.5929
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Loa Loa (eye worm) hypothetical protein 0.0155 0.1637 0.1877
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0087 0.0775 0.2226
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0204 0.0542
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.051 0.0584
Plasmodium vivax hypothetical protein, conserved 0.0087 0.0775 0.2805
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.071 0.8721 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.006 0.0434 0.0853
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.006 0.0434 0.1683
Schistosoma mansoni microtubule-associated protein tau 0.077 0.9487 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Treponema pallidum methionyl-tRNA synthetase 0.0087 0.0775 0.112
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0159 0.0092
Plasmodium falciparum methionine--tRNA ligase 0.0228 0.2578 1
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.3482 1
Chlamydia trachomatis leucine--tRNA ligase 0.0087 0.0775 0.5
Onchocerca volvulus 0.0102 0.0962 0.0964
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0087 0.0775 0.3008
Mycobacterium ulcerans hypothetical protein 0.0159 0.169 0.6558
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0105 0.1006 0.0991
Onchocerca volvulus 0.0808 0.9973 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.0172 0.0198
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0159 0.0182
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0302 0.3513 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0102 0.0962 0.0944
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.006 0.0434 0.1683
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.0172 0.0669
Brugia malayi methionyl-tRNA synthetase 0.0228 0.2578 0.2955
Onchocerca volvulus Alhambra homolog 0.0032 0.0073 0.0073
Giardia lamblia Methionyl-tRNA synthetase 0.0228 0.2578 0.7347
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0102 0.0962 0.0944
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0102 0.0962 0.0944
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0228 0.2578 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0962 0.1103
Trichomonas vaginalis ap endonuclease, putative 0.006 0.0434 0.0267
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.006 0.0434 0.0364
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.1528 0.5929
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Brugia malayi jmjC domain containing protein 0.0105 0.1006 0.1154
Entamoeba histolytica exodeoxyribonuclease III, putative 0.006 0.0434 0.1246
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Schistosoma mansoni jumonji domain containing protein 0.0084 0.073 0.0698
Echinococcus multilocularis tumor protein p63 0.0377 0.4473 0.4433
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.006 0.0434 0.12
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0172 0.0076
Leishmania major DNA polymerase eta, putative 0.0038 0.0147 0.0418
Trypanosoma cruzi DNA polymerase eta, putative 0.0066 0.0498 0.1045
Loa Loa (eye worm) hypothetical protein 0.0055 0.0366 0.0419
Plasmodium vivax methionine--tRNA ligase, putative 0.0228 0.2578 1
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0172 0.0198
Schistosoma mansoni ap endonuclease 0.006 0.0434 0.0384
Echinococcus granulosus tumor protein p63 0.0377 0.4473 0.4674
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0172 0.0076
Onchocerca volvulus 0.0155 0.1637 0.1642
Schistosoma mansoni methionine-tRNA synthetase 0.0087 0.0775 0.0746
Leishmania major leucyl-tRNA synthetase, putative 0.0087 0.0775 0.2207
Brugia malayi hypothetical protein 0.0155 0.1637 0.1877
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0199 0.0134
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0172 0.0076
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0228 0.2578 0.2955
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0102 0.0962 0.3549
Schistosoma mansoni leucyl-tRNA synthetase 0.0087 0.0775 0.0746
Schistosoma mansoni DNA polymerase eta 0.0066 0.0498 0.0452
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0172 0.0452
Plasmodium vivax methionine--tRNA ligase, putative 0.0087 0.0775 0.2805
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.1528 0.5929
Schistosoma mansoni hypothetical protein 0.0042 0.0199 0.0134
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0199 0.0127
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0322 0.0521
Leishmania major methionyl-tRNA synthetase, putative 0.0228 0.2578 0.7338
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.006 0.0434 0.0853
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.3482 1
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0233 0.0162
Brugia malayi protein ZK524.3 0.0087 0.0775 0.0889
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0143 0.1485 0.3975
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.006 0.0434 0.0384
Loa Loa (eye worm) hypothetical protein 0.0087 0.0775 0.0889
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.0172 0.01
Brugia malayi ImpB/MucB/SamB family protein 0.0066 0.0498 0.0572
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0172 0.0669
Mycobacterium tuberculosis Conserved hypothetical protein 0.0159 0.169 0.6558
Echinococcus granulosus microtubule associated protein 2 0.077 0.9487 1
Brugia malayi Bromodomain containing protein 0.0032 0.0073 0.0083
Onchocerca volvulus 0.0055 0.0367 0.0368
Brugia malayi jmjC domain containing protein 0.0039 0.0159 0.0182
Toxoplasma gondii tRNA ligases class I (M) protein 0.0087 0.0775 0.2805
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0228 0.2578 1
Entamoeba histolytica hypothetical protein 0.0042 0.0199 0.0571
Echinococcus granulosus histone lysine methyltransferase setb 0.0102 0.0962 0.0944
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0199 0.0134
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0172 0.0669
Entamoeba histolytica hypothetical protein 0.0042 0.0199 0.0571
Loa Loa (eye worm) hypothetical protein 0.0066 0.0498 0.0572
Echinococcus multilocularis methionine tRNA synthetase 0.0228 0.2578 0.2523
Brugia malayi Pre-SET motif family protein 0.0102 0.0962 0.1103
Brugia malayi PHD-finger family protein 0.0032 0.0073 0.0083
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0228 0.2578 0.2454
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Onchocerca volvulus 0.0141 0.1465 0.1469
Loa Loa (eye worm) hypothetical protein 0.0087 0.0775 0.0889
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0228 0.2578 0.7327
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0159 0.0087
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.006 0.0434 0.1059
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.0172 0.0106
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.0172 0.0495
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0143 0.1485 0.4203
Brugia malayi exodeoxyribonuclease III family protein 0.006 0.0434 0.0498
Entamoeba histolytica hypothetical protein 0.0042 0.0199 0.0571
Echinococcus multilocularis leucyl tRNA synthetase 0.0087 0.0775 0.0708
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0105 0.1006 0.094
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Brugia malayi hypothetical protein 0.0042 0.0199 0.0228
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0098 0.0914 0.0894
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0141 0.1465 0.168
Schistosoma mansoni ap endonuclease 0.006 0.0434 0.0384
Loa Loa (eye worm) hypothetical protein 0.0055 0.0367 0.042
Echinococcus granulosus dna polymerase eta 0.0066 0.0498 0.0452
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0087 0.0775 0.1592
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.0434 0.1442
Trypanosoma brucei DNA polymerase eta, putative 0.0066 0.0498 0.1384
Treponema pallidum leucyl-tRNA synthetase 0.0087 0.0775 0.112
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0143 0.1485 0.4227
Brugia malayi Pre-SET motif family protein 0.071 0.8721 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.0172 0.0669
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0102 0.0962 0.0896
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.0147 0.0296
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.006 0.0434 0.0498
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0172 0.0452
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.3482 1
Entamoeba histolytica hypothetical protein 0.0042 0.0199 0.0571
Plasmodium falciparum methionine--tRNA ligase, putative 0.0087 0.0775 0.2805
Toxoplasma gondii hypothetical protein 0.0049 0.0283 0.0841
Toxoplasma gondii exonuclease III APE 0.006 0.0434 0.1442
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0102 0.0962 0.0896
Leishmania major mitochondrial DNA polymerase beta 0.0302 0.3513 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0204 0.017
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0073 0.0083
Trichomonas vaginalis set domain proteins, putative 0.0808 0.9973 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3482 0.3377
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Schistosoma mansoni methionine-tRNA synthetase 0.0228 0.2578 0.2661
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0367 0.0312
Echinococcus multilocularis dna polymerase kappa 0.004 0.0172 0.01
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0159 0.0092
Trypanosoma brucei unspecified product 0.004 0.0172 0.0452
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0302 0.3513 1
Echinococcus multilocularis microtubule associated protein 2 0.077 0.9487 0.9484
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0172 0.0452
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0172 0.0076
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.3482 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0204 0.017
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.0172 0.0491
Loa Loa (eye worm) hypothetical protein 0.0032 0.0073 0.0083
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0159 0.0092
Echinococcus multilocularis dna polymerase eta 0.0066 0.0498 0.0429
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0102 0.0962 0.0944

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 50 ug ml-1 Antitrichomonas activity against Trichomonas vaginalis after 48 hrs by trypan blue exclusion assay ChEMBL. 21130651
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by broth microdilution assay ChEMBL. 21130651
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans MTCC-183 after 48 hrs by broth microdilution assay ChEMBL. 21130651
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans isolate CDRI after 48 hrs by broth microdilution assay ChEMBL. 21130651
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans NCIM-3557 after 48 hrs by broth microdilution assay ChEMBL. 21130651

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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