Detailed information for compound 1562533

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.939 | Formula: C18H18ClF3N4O3S2
  • H donors: 4 H acceptors: 2 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc(c(c1)C(F)(F)F)Cl)NC[C@H]1O[C@@H](C[C@@H]1O)n1cc(C)c(=S)[nH]c1=O
  • InChi: 1S/C18H18ClF3N4O3S2/c1-8-7-26(17(28)25-15(8)30)14-5-12(27)13(29-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,30)/t12-,13+,14-/m0/s1
  • InChiKey: ZOSAVGSYBNMSTG-MJBXVCDLSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania braziliensis thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Giardia lamblia CDC8 Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium vivax thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium knowlesi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Wolbachia endosymbiont of Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania infantum thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus multilocularis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Theileria parva thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium ulcerans thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus granulosus thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium falciparum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Neospora caninum Thymidylate kinase, related Get druggable targets OG5_126920 All targets in OG5_126920
Babesia bovis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Treponema pallidum thymidylate kinase (tmk) Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei gambiense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium parvum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Toxoplasma gondii thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania mexicana thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium hominis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Chlamydia trachomatis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania major thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Loa Loa (eye worm) thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum ko:K00943 dTMP kinase [EC2.7.4.9], putative Get druggable targets OG5_126920 All targets in OG5_126920
Entamoeba histolytica Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium yoelii Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Onchocerca volvulus Putative thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania donovani thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium berghei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126920 All targets in OG5_126920

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
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0013 0.00000034796 0.00000035021
Loa Loa (eye worm) hypothetical protein 0.0013 0.00000034796 0.00000034796
Onchocerca volvulus Putative thymidylate kinase 0.0087 0.2715 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Brugia malayi Uncoordinated protein 44 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis unc-44 ankyrins, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis cask-interacting protein (caskin) 1,2, putative 0.0013 0.00000034796 0.00000035021
Leishmania major thymidylate kinase-like protein 0.0087 0.2715 1
Echinococcus multilocularis thymidylate kinase 0.0087 0.2715 0.2715
Echinococcus multilocularis Ankyrin 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat and sam domain-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ion channel nompc, putative 0.0013 0.00000034796 0.00000035021
Entamoeba histolytica Thymidylate kinase, putative 0.0087 0.2715 0.2715
Schistosoma mansoni thymidylate kinase 0.0087 0.2715 0.2715
Giardia lamblia Kinase, NEK-frag 0.0015 0.0064 0.0236
Loa Loa (eye worm) hypothetical protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis nf kappa B inhibitor I-kappa-B, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis homeobox-containing protein wariai, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Chlamydia trachomatis thymidylate kinase 0.0087 0.2715 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Brugia malayi Patatin-like phospholipase family protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trypanosoma brucei thymidylate kinase, putative 0.0087 0.2715 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Echinococcus granulosus 26S proteasome non ATPase regulatory subunit 10 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Schistosoma mansoni ankyrin 23/unc44 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis inversin, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis cortactin-binding protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Giardia lamblia Protein 21.1 0.0013 0.00000034796 0.0000012815
Trichomonas vaginalis sex-determining protein fem-1, putative 0.0013 0.00000034796 0.00000035021
Echinococcus granulosus thymidylate kinase 0.0087 0.2715 0.2715
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Loa Loa (eye worm) hypothetical protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Schistosoma mansoni thymidylate kinase 0.0087 0.2715 0.2715
Trichomonas vaginalis ion channel nompc, putative 0.0013 0.00000034796 0.00000035021
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0087 0.2715 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis serine/threonine-protein kinase ripk4, putative 0.0013 0.00000034796 0.00000035021
Loa Loa (eye worm) IRE protein kinase 0.0284 1 1
Schistosoma mansoni phospholipase 0.0013 0.00000034796 0.00000034796
Brugia malayi Leucine Rich Repeat family protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Loa Loa (eye worm) tnks protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0017 0.0147 0.0148
Trichomonas vaginalis thymidylate kinase, putative 0.0087 0.2715 0.2733
Echinococcus granulosus Ankyrin 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis TKL family protein kinase 0.0015 0.0064 0.0065
Plasmodium vivax thymidylate kinase, putative 0.0087 0.2715 0.5
Echinococcus multilocularis ankyrin repeat domain containing protein 6 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis fibronectin type 3 and ankyrin repeat domains, putative 0.0013 0.00000034796 0.00000035021
Entamoeba histolytica ankyrin repeat protein, putative 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis 26S proteasome non-ATPase regulatory subunit, putative 0.0013 0.00000034796 0.00000035021
Giardia lamblia Kinase, NEK 0.0015 0.0064 0.0236
Echinococcus granulosus Ankyrin 0.0013 0.00000034796 0.00000034796
Giardia lamblia CDC8 0.0087 0.2715 1
Trichomonas vaginalis E3 ubiquitin protein ligase, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-rich membrane-spanning protein, putative 0.0013 0.00000034796 0.00000035021
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0034 0.0766 0.282
Trichomonas vaginalis protein phosphatase 1 regulatory subunit 12B, putative 0.0013 0.00000034796 0.00000035021
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0087 0.2715 0.5
Trichomonas vaginalis ankyrin, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0013 0.00000034796 0.00000035021
Giardia lamblia Ankyrin 1 0.0013 0.00000034796 0.0000012815
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis unc-44 ankyrins, putative 0.0013 0.00000034796 0.00000035021
Giardia lamblia Protein 21.1 0.0013 0.00000034796 0.0000012815
Plasmodium falciparum thymidylate kinase 0.0087 0.2715 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Leishmania major hypothetical protein, conserved 0.0013 0.00000034796 0.0000012815
Giardia lamblia Kinase, NEK 0.0015 0.0064 0.0236
Brugia malayi thymidylate kinase 0.0087 0.2715 0.2715
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ion channel nompc, putative 0.0013 0.00000034796 0.00000035021
Echinococcus multilocularis Ankyrin 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-rich membrane-spanning protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0283 0.9936 1
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Leishmania major hypothetical protein, conserved 0.0034 0.0766 0.282
Schistosoma mansoni serine/threonine protein kinase 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis rolling pebbles, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0013 0.00000034796 0.00000035021
Schistosoma mansoni tankyrase 0.0013 0.00000034796 0.00000034796
Echinococcus multilocularis tankyrase 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0013 0.00000034796 0.00000035021
Mycobacterium ulcerans thymidylate kinase 0.0087 0.2715 0.5
Loa Loa (eye worm) thymidylate kinase 0.0087 0.2715 0.2715
Trypanosoma cruzi thymidylate kinase, putative 0.0087 0.2715 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin, putative 0.0013 0.00000034796 0.00000035021
Echinococcus granulosus tankyrase 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0013 0.00000034796 0.00000035021
Trypanosoma cruzi thymidylate kinase, putative 0.0087 0.2715 1
Trypanosoma brucei Ankyrin repeats (many copies), putative 0.0013 0.00000034796 0.0000012815
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0013 0.00000034796 0.00000035021
Schistosoma mansoni 26S proteasome subunit 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat domain-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Schistosoma mansoni hypothetical protein 0.0087 0.2715 0.2715
Trypanosoma cruzi ankyrin repeat protein, putative 0.0013 0.00000034796 0.0000012815
Trichomonas vaginalis ankyrin, putative 0.0013 0.00000034796 0.00000035021
Echinococcus multilocularis 26S proteasome non ATPase regulatory subunit 10 0.0013 0.00000034796 0.00000034796
Toxoplasma gondii thymidylate kinase 0.0087 0.2715 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0087 0.2715 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis thymidylate kinase, putative 0.0087 0.2715 0.2733
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trypanosoma brucei thymidylate kinase, putative 0.0087 0.2715 1
Trichomonas vaginalis ankyrin, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0013 0.00000034796 0.00000035021
Entamoeba histolytica protein kinase, putative 0.0284 1 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0034 0.0766 0.282
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0017 0.0147 0.0148
Schistosoma mansoni ga binding protein beta chain (transcription factor e4tf1-47) 0.0013 0.00000034796 0.00000034796
Giardia lamblia Kinase, NEK 0.0015 0.0064 0.0236
Trichomonas vaginalis fetal globin-inducing factor, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0013 0.00000034796 0.00000035021
Entamoeba histolytica protein kinase, putative 0.0284 1 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0284 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0283 0.9936 1
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0013 0.00000034796 0.00000035021
Brugia malayi Patatin-like phospholipase family protein 0.0013 0.00000034796 0.00000034796
Treponema pallidum thymidylate kinase (tmk) 0.0087 0.2715 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis mind bomb, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis unc-44 ankyrins, putative 0.0013 0.00000034796 0.00000035021
Loa Loa (eye worm) hypothetical protein 0.0013 0.00000034796 0.00000034796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0017 0.0147 0.0148
Giardia lamblia Kinase, NEK 0.0015 0.0064 0.0236
Leishmania major ankyrin/TPR repeat protein 0.0013 0.00000034796 0.0000012815
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0013 0.00000034796 0.00000035021
Trichomonas vaginalis tankyrase, putative 0.0013 0.00000034796 0.00000035021
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0284 1 1
Trichomonas vaginalis ion channel nompc, putative 0.0013 0.00000034796 0.00000035021

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.17 uM Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay ChEMBL. 23199481
Ki (binding) = 0.17 uM Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis ChEMBL. 22061826

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.

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