Detailed information for compound 1980076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.34 | Formula: C18H11F3OS
  • H donors: 1 H acceptors: 1 LogP: 4.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(C1(O)c2cc(ccc2c2c1cccc2)c1cscc1)(F)F
  • InChi: 1S/C18H11F3OS/c19-18(20,21)17(22)15-4-2-1-3-13(15)14-6-5-11(9-16(14)17)12-7-8-23-10-12/h1-10,22H
  • InChiKey: FHFWAGNKGYKNLG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate dehydrogenase kinase, isozyme 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma japonicum ko:K00898 pyruvate dehydrogenase kinase [EC2.7.11.2], putative Get druggable targets OG5_127409 All targets in OG5_127409
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma japonicum [Pyruvate dehydrogenase [lipoamide]] kinase, mitochondrial precursor, putative Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania donovani developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma cruzi developmentally regulated phosphoprotein, putative Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania mexicana developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania infantum developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania braziliensis developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Brugia malayi kinase, mitochondrial precursor Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma brucei developmentally regulated phosphoprotein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma congolense developmentally regulated phosphoprotein, putative Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma brucei gambiense developmentally regulated phosphoprotein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania major developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase Get druggable targets OG5_127409 All targets in OG5_127409
Candida albicans similar to S. pombe SPAC644.11c predicted pyruvate dehydrogenase kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative pyruvate dehydrogenase kinase, isozyme 2 343 aa 321 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Epsilon tubulin 0.0117 0.1725 0.1944
Mycobacterium tuberculosis Possible penicillin-binding protein 0.02 0.3139 1
Toxoplasma gondii beta-tubulin, putative 0.0499 0.8283 1
Echinococcus granulosus tubulin alpha chain 0.0378 0.6193 0.6193
Echinococcus granulosus Tubulin beta 2C chain 0.0499 0.8283 0.8283
Schistosoma mansoni alpha tubulin 0.0378 0.6193 0.6193
Echinococcus granulosus tubulin alpha 1C chain 0.0378 0.6193 0.6193
Trypanosoma brucei epsilon tubulin 0.0271 0.4354 0.5112
Leishmania major beta tubulin 0.0499 0.8283 1
Trypanosoma brucei alpha tubulin 0.0378 0.6193 0.7401
Schistosoma mansoni tubulin subunit alpha 0.0117 0.1725 0.1725
Schistosoma mansoni tubulin subunit beta 0.0117 0.1725 0.1725
Brugia malayi PHD-finger family protein 0.0025 0.0143 0.0077
Brugia malayi Tubulin gamma chain 0.0271 0.4354 0.521
Leishmania major epsilon tubulin, putative 0.0271 0.4354 0.5112
Echinococcus granulosus tubulin epsilon chain 0.0271 0.4354 0.4354
Entamoeba histolytica tubulin family protein 0.0499 0.8283 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0026 0.0153 0.0153
Schistosoma mansoni tubulin subunit beta 0.0499 0.8283 0.8283
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0181 0.2812 0.3383
Loa Loa (eye worm) alpha-tubulin isotype 2 0.026 0.4176 0.5033
Onchocerca volvulus 0.0043 0.0446 0.0977
Echinococcus multilocularis tubulin subunit beta 0.0499 0.8283 0.8283
Schistosoma mansoni tubulin subunit gamma 0.0271 0.4354 0.4354
Toxoplasma gondii beta tubulin 0.0499 0.8283 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0031 0.0245 0.0277
Echinococcus multilocularis Tubulin alpha 1 chain 0.0378 0.6193 0.6193
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0225 0.3565 0.413
Echinococcus multilocularis tubulin delta chain 0.0117 0.1725 0.1725
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0153 0.0153
Trichomonas vaginalis tubulin beta chain, putative 0.0378 0.6193 0.7401
Trichomonas vaginalis tubulin epsilon chain, putative 0.0378 0.6193 0.7401
Trypanosoma brucei epsilon tubulin 0.0271 0.4354 0.5112
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0653 0.0653
Schistosoma mansoni cellular tumor antigen P53 0.0043 0.0446 0.0446
Trichomonas vaginalis tubulin, putative 0.0153 0.2337 0.2602
Echinococcus multilocularis tubulin beta 1 chain 0.0499 0.8283 0.8283
Plasmodium falciparum tubulin gamma chain 0.0271 0.4354 0.5173
Echinococcus multilocularis tubulin alpha 1C chain 0.0378 0.6193 0.6193
Echinococcus multilocularis tubulin alpha 0.0271 0.4354 0.4354
Loa Loa (eye worm) tubulin beta chain 0.0117 0.1725 0.2068
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0653 0.0653
Loa Loa (eye worm) tubulin alpha 2 0.026 0.4176 0.5033
Leishmania major beta tubulin 0.0499 0.8283 1
Trichomonas vaginalis tubulin beta chain, putative 0.0499 0.8283 1
Loa Loa (eye worm) tubulin gamma chain 0.0271 0.4354 0.5247
Loa Loa (eye worm) hypothetical protein 0.026 0.4176 0.5033
Echinococcus granulosus tar DNA binding protein 0.0055 0.0653 0.0653
Trypanosoma cruzi beta tubulin, putative 0.0499 0.8283 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0316 0.0363
Echinococcus granulosus Tubulin beta 2C chain 0.0499 0.8283 0.8283
Trichomonas vaginalis tubulin gamma chain, putative 0.0271 0.4354 0.5112
Schistosoma mansoni alpha tubulin 0.0378 0.6193 0.6193
Brugia malayi Tubulin alpha-2 chain 0.0378 0.6193 0.7453
Trichomonas vaginalis tubulin, putative 0.0153 0.2337 0.2602
Leishmania major beta tubulin 0.0499 0.8283 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0378 0.6193 0.7401
Brugia malayi beta-lactamase 0.0031 0.0245 0.0202
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0271 0.4354 0.5173
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0229 0.3643 0.3643
Schistosoma mansoni tubulin subunit alpha 0.0378 0.6193 0.6193
Plasmodium vivax tubulin gamma chain, putative 0.0271 0.4354 0.5173
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Echinococcus multilocularis Tubulin beta 2C chain 0.0499 0.8283 0.8283
Trypanosoma cruzi tubulin gamma chain 0.0271 0.4354 0.5112
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0026 0.0153 0.0153
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0153 0.2337 0.2602
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0143 0.0154
Echinococcus multilocularis tubulin gamma 1 chain 0.0271 0.4354 0.4354
Loa Loa (eye worm) hypothetical protein 0.0378 0.6193 0.7473
Brugia malayi RNA binding protein 0.0055 0.0653 0.0699
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0041 0.0408 0.0408
Echinococcus granulosus tubulin alpha chain 0.0378 0.6193 0.6193
Loa Loa (eye worm) beta-tubulin 0.0499 0.8283 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0499 0.8283 0.8283
Loa Loa (eye worm) jmjC domain-containing protein 0.0032 0.0263 0.0299
Loa Loa (eye worm) tubulin alpha 2 0.026 0.4176 0.5033
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.1725 0.1841
Loa Loa (eye worm) tubulin alpha chain 0.0378 0.6193 0.7473
Schistosoma mansoni bromodomain containing protein 0.0055 0.0652 0.0652
Echinococcus multilocularis tubulin alpha 1C chain 0.0378 0.6193 0.6193
Echinococcus granulosus tubulin alpha chain 0.0378 0.6193 0.6193
Plasmodium falciparum alpha tubulin 2 0.0378 0.6193 0.7433
Schistosoma mansoni tubulin subunit beta 0.0499 0.8283 0.8283
Echinococcus multilocularis tubulin alpha chain 0.0378 0.6193 0.6193
Echinococcus multilocularis tubulin alpha chain 0.0378 0.6193 0.6193
Echinococcus multilocularis tubulin alpha 3 chain 0.0378 0.6193 0.6193
Trichomonas vaginalis tubulin epsilon chain, putative 0.0117 0.1725 0.1841
Brugia malayi alpha-tubulin 0.0378 0.6193 0.7453
Echinococcus granulosus tubulin delta chain 0.0117 0.1725 0.1725
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Schistosoma mansoni microtubule-associated protein tau 0.0599 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0229 0.3643 0.4228
Trichomonas vaginalis tubulin beta chain, putative 0.0378 0.6193 0.7401
Entamoeba histolytica tubulin alpha-1 chain 0.0378 0.6193 0.4682
Brugia malayi MH2 domain containing protein 0.0104 0.1489 0.1718
Echinococcus granulosus Tubulin alpha 1 chain 0.0378 0.6193 0.6193
Trypanosoma cruzi epsilon tubulin, putative 0.0271 0.4354 0.5112
Loa Loa (eye worm) hypothetical protein 0.0031 0.0245 0.0277
Echinococcus granulosus alpha tubulin 0.0378 0.6193 0.6193
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0052 0.0598 0.0598
Brugia malayi Bromodomain containing protein 0.0027 0.0178 0.012
Trypanosoma brucei epsilon tubulin 0.0271 0.4354 0.5112
Echinococcus granulosus beta tubulin 0.0499 0.8283 0.8283
Schistosoma mansoni hypothetical protein 0.003 0.0216 0.0216
Trichomonas vaginalis tubulin beta chain, putative 0.0378 0.6193 0.7401
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0083 0.1132 0.1132
Echinococcus granulosus tubulin beta 4A class IVa 0.0499 0.8283 0.8283
Echinococcus multilocularis tubulin subunit TubB 0.0378 0.6193 0.6193
Echinococcus granulosus beta LACTamase domain containing family member 0.0031 0.0245 0.0245
Echinococcus granulosus lysine specific demethylase 5A 0.0032 0.0263 0.0263
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.0245 0.0245
Leishmania major beta tubulin 0.0499 0.8283 1
Trypanosoma brucei tubulin gamma chain 0.0271 0.4354 0.5112
Loa Loa (eye worm) tubulin beta chain 0.0499 0.8283 1
Schistosoma mansoni tubulin subunit beta 0.0499 0.8283 0.8283
Brugia malayi Cell division protein ftsZ 0.0117 0.1725 0.2006
Leishmania major beta tubulin 0.0499 0.8283 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0153 0.2337 0.2602
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.002 0.0044 0.0044
Giardia lamblia Beta tubulin 0.0499 0.8283 1
Entamoeba histolytica tubulin alpha chain, putative 0.0378 0.6193 0.4682
Trypanosoma brucei alpha tubulin 0.0378 0.6193 0.7401
Trichomonas vaginalis tubulin epsilon chain, putative 0.0499 0.8283 1
Mycobacterium tuberculosis Cell division protein FtsZ 0.0117 0.1725 0.5115
Echinococcus granulosus tumor protein p63 0.0293 0.4747 0.4747
Brugia malayi Tubulin beta chain 0.0117 0.1725 0.2006
Trypanosoma cruzi tubulin delta chain 0.0117 0.1725 0.1841
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0653 0.0653
Leishmania major beta tubulin 0.0499 0.8283 1
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Schistosoma mansoni tubulin subunit beta 0.0499 0.8283 0.8283
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0043 0.0452 0.0453
Echinococcus multilocularis microtubule associated protein 2 0.0599 1 1
Brugia malayi kinase, mitochondrial precursor 0.0229 0.3643 0.4344
Leishmania major beta tubulin 0.0499 0.8283 1
Mycobacterium leprae cell division protein FtsZ 0.0117 0.1725 1
Trypanosoma brucei zeta tubulin 0.0117 0.1725 0.1841
Schistosoma mansoni tubulin subunit epsilon 0.0271 0.4354 0.4354
Trichomonas vaginalis tubulin alpha chain, putative 0.0499 0.8283 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0031 0.0245 0.0202
Leishmania major beta tubulin 0.0499 0.8283 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0245 0.0277
Giardia lamblia Gamma tubulin 0.0271 0.4354 0.5173
Loa Loa (eye worm) tubulin alpha-3 chain 0.0225 0.3565 0.4293
Trichomonas vaginalis tubulin beta chain, putative 0.0153 0.2337 0.2602
Echinococcus granulosus tubulin alpha chain 0.0378 0.6193 0.6193
Brugia malayi Tubulin beta-1 chain 0.0499 0.8283 1
Echinococcus granulosus tubulin gamma 1 chain 0.0271 0.4354 0.4354
Plasmodium falciparum tubulin epsilon chain, putative 0.0271 0.4354 0.5173
Echinococcus multilocularis beta tubulin 0.0499 0.8283 0.8283
Giardia lamblia Alpha-tubulin 0.0378 0.6193 0.7433
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.0263 0.0263
Loa Loa (eye worm) hypothetical protein 0.003 0.0216 0.0243
Echinococcus multilocularis tumor protein p63 0.0293 0.4747 0.4747
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.008 0.1084 0.1044
Treponema pallidum cell division protein FtsZ 0.0117 0.1725 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0043 0.0452 0.0453
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0653 0.0653
Leishmania major beta tubulin 0.0499 0.8283 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.008 0.1084 0.1044
Trichomonas vaginalis set domain proteins, putative 0.0206 0.3241 0.3727
Echinococcus granulosus jumonji domain containing protein 0.0035 0.0313 0.0313
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0055 0.0653 0.0771
Trichomonas vaginalis tubulin gamma chain, putative 0.0271 0.4354 0.5112
Loa Loa (eye worm) jmjC domain-containing protein 0.0052 0.0606 0.0714
Echinococcus multilocularis tubulin alpha chain 0.0378 0.6193 0.6193
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0499 0.8283 0.8283
Echinococcus granulosus peregrin 0.0027 0.0178 0.0178
Schistosoma mansoni tubulin subunit beta 0.0499 0.8283 0.8283
Brugia malayi jmjC domain containing protein 0.0032 0.0263 0.0223
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0043 0.0452 0.0527
Loa Loa (eye worm) beta-lactamase 0.0031 0.0245 0.0277
Loa Loa (eye worm) hypothetical protein 0.0031 0.0245 0.0277
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Brugia malayi beta-lactamase family protein 0.0031 0.0245 0.0202
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0117 0.1725 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.002 0.0044 0.0044
Echinococcus granulosus beta tubulin 0.0499 0.8283 0.8283
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Trypanosoma brucei zeta tubulin, putative 0.0117 0.1725 0.1841
Trichomonas vaginalis tubulin, putative 0.0117 0.1725 0.1841
Echinococcus granulosus tubulin alpha chain 0.0378 0.6193 0.6193
Schistosoma mansoni hypothetical protein 0.0025 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.0031 0.0245 0.0277
Brugia malayi RNA recognition motif domain containing protein 0.0055 0.0653 0.0699
Echinococcus granulosus Tubulin beta 2C chain 0.0499 0.8283 0.8283
Echinococcus multilocularis Tubulin beta 2C chain 0.0499 0.8283 0.8283
Schistosoma mansoni hypothetical protein 0.0018 0.0016 0.0016
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0031 0.0244 0.0244
Brugia malayi beta-lactamase family protein 0.0031 0.0245 0.0202
Toxoplasma gondii beta-1 tubulin, putative 0.0499 0.8283 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0378 0.6193 0.6193
Brugia malayi Tubulin alpha-2 chain 0.0378 0.6193 0.7453
Loa Loa (eye worm) transcription factor SMAD2 0.0104 0.1489 0.1782
Plasmodium vivax SET domain protein, putative 0.0026 0.0153 0.0013
Toxoplasma gondii ABC1 family protein 0.0031 0.0245 0.0126
Leishmania major beta tubulin 0.0499 0.8283 1
Plasmodium vivax tubulin alpha chain, putative 0.0378 0.6193 0.7433
Brugia malayi TAR-binding protein 0.0055 0.0653 0.0699
Leishmania major beta tubulin 0.0499 0.8283 1
Echinococcus multilocularis peregrin 0.0027 0.0178 0.0178
Echinococcus multilocularis Tubulin alpha 1 chain 0.0378 0.6193 0.6193
Echinococcus granulosus Tubulin alpha 1 chain 0.0378 0.6193 0.6193
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0117 0.1725 0.1944
Trichomonas vaginalis tubulin alpha chain, putative 0.0271 0.4354 0.5112
Brugia malayi Bromodomain containing protein 0.0033 0.0279 0.0243
Echinococcus granulosus peroxisome assembly protein 26 0.0378 0.6193 0.6193
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0245 0.0126
Loa Loa (eye worm) tubulin alpha chain 0.0378 0.6193 0.7473
Echinococcus granulosus Tubulin beta 2C chain 0.0499 0.8283 0.8283
Echinococcus multilocularis tubulin alpha chain 0.0378 0.6193 0.6193
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0041 0.0408 0.0408
Loa Loa (eye worm) tubulin alpha 2 0.0107 0.1548 0.1853
Plasmodium falciparum tubulin beta chain 0.0499 0.8283 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0378 0.6193 0.6193
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Brugia malayi Pre-SET motif family protein 0.0181 0.2812 0.3331
Plasmodium vivax tubulin beta chain, putative 0.0499 0.8283 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0031 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0037 0.0344 0.0397
Leishmania major beta tubulin 0.0499 0.8283 1
Giardia lamblia Alpha-tubulin 0.0378 0.6193 0.7433
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.0137 0.0137
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.0245 0.0245
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0083 0.1132 0.1132
Trichomonas vaginalis tubulin beta chain, putative 0.0378 0.6193 0.7401
Trichomonas vaginalis tubulin beta chain, putative 0.0378 0.6193 0.7401
Echinococcus granulosus fetal alzheimer antigen falz 0.002 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0061 0.0763 0.0904
Onchocerca volvulus 0.0031 0.0245 0.033
Schistosoma mansoni tubulin subunit alpha 0.0378 0.6193 0.6193
Echinococcus granulosus tubulin alpha 3 chain 0.0378 0.6193 0.6193
Trichomonas vaginalis tubulin alpha chain, putative 0.0153 0.2337 0.2602
Trichomonas vaginalis tubulin beta chain, putative 0.0378 0.6193 0.7401
Leishmania major developmentally regulated phosphoprotein-like protein 0.0229 0.3643 0.4228
Leishmania major beta tubulin 0.0499 0.8283 1
Brugia malayi beta-tubulin, identical 0.0499 0.8283 1
Echinococcus multilocularis hypothetical protein 0.0378 0.6193 0.6193
Loa Loa (eye worm) BEN-1 protein 0.0499 0.8283 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.008 0.1084 0.1044
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Loa Loa (eye worm) hypothetical protein 0.0229 0.3643 0.4388
Onchocerca volvulus 0.0031 0.0245 0.033
Trypanosoma brucei beta tubulin 0.0271 0.4354 0.5112
Trichomonas vaginalis tubulin epsilon chain, putative 0.0378 0.6193 0.7401
Leishmania major beta tubulin 0.0499 0.8283 1
Toxoplasma gondii alpha tubulin TUBA1 0.0378 0.6193 0.7433
Plasmodium vivax delta tubulin, putative 0.0117 0.1725 0.1944
Echinococcus granulosus PHD finger protein rhinoceros 0.0025 0.0143 0.0143
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0653 0.0653
Echinococcus multilocularis Tubulin alpha 1 chain 0.0378 0.6193 0.6193
Schistosoma mansoni pyruvate dehydrogenase 0.0229 0.3643 0.3643
Loa Loa (eye worm) TAR-binding protein 0.0055 0.0653 0.0771
Echinococcus granulosus histone lysine methyltransferase setb 0.0041 0.0408 0.0408
Onchocerca volvulus 0.0031 0.0245 0.033
Echinococcus multilocularis tar DNA binding protein 0.0055 0.0653 0.0653
Loa Loa (eye worm) hypothetical protein 0.0043 0.0452 0.0527
Trypanosoma cruzi zeta tubulin, putative 0.0117 0.1725 0.1841
Leishmania major beta tubulin 0.0499 0.8283 1
Schistosoma mansoni tubulin subunit delta 0.0117 0.1725 0.1725
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0026 0.0153 0.0013
Loa Loa (eye worm) RNA binding protein 0.0055 0.0653 0.0771
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.1725 0.1841
Loa Loa (eye worm) alpha-tubulin 0.0378 0.6193 0.7473
Echinococcus multilocularis lysine specific demethylase 5A 0.0031 0.0234 0.0234
Echinococcus multilocularis beta tubulin 0.0499 0.8283 0.8283
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.0216 0.0167
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Echinococcus multilocularis tubulin alpha chain 0.0378 0.6193 0.6193
Entamoeba histolytica tubulin family protein 0.0499 0.8283 1
Giardia lamblia Beta tubulin 0.0499 0.8283 1
Leishmania major delta tubulin, putative 0.0117 0.1725 0.1841
Trichomonas vaginalis tubulin epsilon chain, putative 0.0499 0.8283 1
Trypanosoma brucei alpha tubulin 0.0378 0.6193 0.7401
Loa Loa (eye worm) hypothetical protein 0.0043 0.0453 0.0529
Schistosoma mansoni jumonji domain containing protein 0.0066 0.0839 0.0839
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Leishmania major beta tubulin 0.0499 0.8283 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0025 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.0041 0.0408 0.0474
Trypanosoma brucei alpha tubulin 0.0378 0.6193 0.7401
Loa Loa (eye worm) tubulin alpha-2 chain 0.0378 0.6193 0.7473
Plasmodium vivax tubulin alpha chain, putative 0.0378 0.6193 0.7433
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0041 0.0408 0.0408
Loa Loa (eye worm) MH2 domain-containing protein 0.0104 0.1489 0.1782
Brugia malayi Bromodomain containing protein 0.0065 0.0827 0.0911
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0229 0.3643 0.3643
Plasmodium falciparum alpha tubulin 1 0.0378 0.6193 0.7433
Brugia malayi tubulin alpha-2 chain 0.0378 0.6193 0.7453
Loa Loa (eye worm) BEN-1 protein 0.0499 0.8283 1
Brugia malayi jmjC domain containing protein 0.0083 0.1132 0.1283
Trypanosoma cruzi epsilon tubulin, putative 0.0271 0.4354 0.5112
Trypanosoma brucei alpha tubulin, putative 0.0153 0.2337 0.2602
Loa Loa (eye worm) hypothetical protein 0.0031 0.0245 0.0277
Schistosoma mansoni pyruvate dehydrogenase 0.0216 0.3424 0.3424
Schistosoma mansoni tubulin subunit beta 0.0499 0.8283 0.8283
Brugia malayi Pre-SET motif family protein 0.0026 0.0153 0.009
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0229 0.3643 0.4228
Loa Loa (eye worm) alpha-tubulin 0.0378 0.6193 0.7473
Echinococcus granulosus Tubulin alpha 1 chain 0.0378 0.6193 0.6193
Plasmodium vivax tubulin epsilon chain, putative 0.0271 0.4354 0.5173
Trichomonas vaginalis tubulin gamma chain, putative 0.0117 0.1725 0.1841
Echinococcus multilocularis PHD finger protein rhinoceros 0.0025 0.0143 0.0143
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0229 0.3643 0.3643
Echinococcus multilocularis Tubulin beta 2C chain 0.0499 0.8283 0.8283
Loa Loa (eye worm) hypothetical protein 0.0043 0.0446 0.052
Schistosoma mansoni tubulin subunit alpha 0.0378 0.6193 0.6193
Loa Loa (eye worm) hypothetical protein 0.0225 0.3565 0.4293
Loa Loa (eye worm) tubulin beta-2A chain 0.0499 0.8283 1
Onchocerca volvulus 0.0153 0.2337 0.7081
Echinococcus granulosus tubulin subunit TubB 0.0378 0.6193 0.6193
Brugia malayi Tubulin beta chain 0.0153 0.2337 0.2751
Echinococcus granulosus tubulin alpha 0.0271 0.4354 0.4354
Toxoplasma gondii alpha-tubulin I, putative 0.0378 0.6193 0.7433
Leishmania major alpha tubulin 0.0378 0.6193 0.7401
Brugia malayi Tubulin alpha chain 0.0378 0.6193 0.7453
Brugia malayi Tubulin alpha chain 0.0117 0.1725 0.2006
Echinococcus multilocularis tubulin epsilon chain 0.0271 0.4354 0.4354
Giardia lamblia Beta tubulin 0.0499 0.8283 1
Echinococcus granulosus tubulin alpha 3 chain 0.0378 0.6193 0.6193
Schistosoma mansoni pyruvate dehydrogenase 0.0216 0.3424 0.3424
Loa Loa (eye worm) hypothetical protein 0.0025 0.0143 0.0154
Echinococcus multilocularis Tubulin beta 2C chain 0.0499 0.8283 0.8283
Trichomonas vaginalis tubulin, putative 0.0499 0.8283 1
Echinococcus multilocularis jumonji domain containing protein 0.0035 0.0313 0.0313
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.008 0.1084 0.1156
Loa Loa (eye worm) hypothetical protein 0.0033 0.028 0.032
Trypanosoma brucei beta tubulin 0.0499 0.8283 1
Leishmania major zeta tubulin, putative 0.0117 0.1725 0.1841
Trypanosoma brucei beta tubulin 0.0499 0.8283 1
Onchocerca volvulus 0.0026 0.0153 0.0034
Trichomonas vaginalis tubulin alpha chain, putative 0.0153 0.2337 0.2602
Trypanosoma brucei beta tubulin 0.0499 0.8283 1
Echinococcus granulosus tubulin alpha 1C chain 0.0378 0.6193 0.6193
Loa Loa (eye worm) hypothetical protein 0.0031 0.0245 0.0277
Trichomonas vaginalis tubulin beta-1 chain, putative 0.0117 0.1725 0.1841
Loa Loa (eye worm) tubulin beta-1 chain 0.0499 0.8283 1
Leishmania major gamma-tubulin 0.0271 0.4354 0.5112
Giardia lamblia Delta tubulin 0.0117 0.1725 0.1944
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0117 0.1725 0.1944
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.0263 0.0263
Echinococcus granulosus tubulin beta 1 chain 0.0499 0.8283 0.8283
Onchocerca volvulus 0.0206 0.3241 1
Trypanosoma cruzi zeta tubulin, putative 0.0117 0.1725 0.1841
Trypanosoma cruzi alpha tubulin, putative 0.0378 0.6193 0.7401
Trypanosoma cruzi tubulin delta chain 0.0117 0.1725 0.1841
Echinococcus granulosus tubulin subunit beta 0.0499 0.8283 0.8283
Trichomonas vaginalis tubulin gamma chain, putative 0.0499 0.8283 1
Leishmania major beta tubulin 0.0499 0.8283 1
Trypanosoma brucei beta tubulin 0.0499 0.8283 1
Leishmania major beta tubulin 0.0499 0.8283 1
Mycobacterium ulcerans cell division protein FtsZ 0.0117 0.1725 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0499 0.8283 1
Schistosoma mansoni alpha tubulin 0.0378 0.6193 0.6193
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.026 0.4176 0.4891
Echinococcus granulosus Tubulin beta 2C chain 0.0499 0.8283 0.8283
Brugia malayi tubulin alpha chain - mouse 0.0378 0.6193 0.7453
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0093 0.1303 0.1425
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0052 0.0598 0.0598
Echinococcus multilocularis beta LACTamase domain containing family member 0.0031 0.0245 0.0245
Plasmodium falciparum tubulin delta chain, putative 0.0117 0.1725 0.1944
Trypanosoma brucei tubulin delta chain 0.0117 0.1725 0.1841

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1382 nM BindingDB_Patents: Inhibition Assay. The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES. ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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