Detailed information for compound 1527302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.367 | Formula: C15H16F3N3O2S
  • H donors: 0 H acceptors: 3 LogP: 3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)c1onc(n1)c1cccs1)CCC(F)(F)F
  • InChi: 1S/C15H16F3N3O2S/c16-15(17,18)6-3-12(22)21-7-4-10(5-8-21)14-19-13(20-23-14)11-2-1-9-24-11/h1-2,9-10H,3-8H2
  • InChiKey: HWEFEZJVFIOBJA-UHFFFAOYSA-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
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium ulcerans AcrR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium ulcerans transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium ulcerans TetR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0075 0.1778
Echinococcus granulosus heat shock protein 90 0.0027 0.0012 0.0015
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0162 0.0364
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0102 0.0089
Plasmodium vivax ataxin-2 like protein, putative 0.0084 0.0362 1
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0102 0.0089
Schistosoma mansoni hypothetical protein 0.0194 0.1033 0.2317
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0075 0.0161
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0053 0.0111
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0075 0.0258
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0027 0.0012 0.0015
Loa Loa (eye worm) hypothetical protein 0.0084 0.0362 0.1795
Echinococcus granulosus heat shock protein 90 0.0033 0.0054 0.0112
Leishmania major hypothetical protein, conserved 0.0041 0.0102 0.2553
Echinococcus granulosus lamin dm0 0.0053 0.0173 0.039
Loa Loa (eye worm) hypothetical protein 0.0026 0.0006 0.0029
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0061 0.0017
Schistosoma mansoni hypothetical protein 0.0051 0.0162 0.0256
Echinococcus granulosus GPCR family 2 0.0051 0.0162 0.0364
Entamoeba histolytica hypothetical protein 0.0078 0.0326 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0356 0.2019 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.1318 0.653
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.0326 0.075
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0503
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0075 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.0716 0.1567
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0075 0.0062
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0102 0.0592
Echinococcus multilocularis heat shock protein 90 0.0033 0.0054 0.0112
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0054 0.1182
Trypanosoma cruzi PAB1-binding protein , putative 0.0084 0.0362 1
Echinococcus granulosus endoplasmin 0.0027 0.0012 0.0015
Brugia malayi Endoplasmin precursor 0.0033 0.0054 0.0153
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0102 0.0114
Echinococcus multilocularis geminin 0.0194 0.1033 0.2402
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0061 0.0017
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.0173 0.0855
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0075 0.0369
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0075 0.0413
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0503
Schistosoma mansoni lamin 0.0053 0.0173 0.0281
Echinococcus multilocularis endoplasmin 0.0027 0.0012 0.0015
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.0173 0.075
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0142 0.0716 0.3473
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0142 0.0716 0.1661
Echinococcus granulosus lamin 0.0053 0.0173 0.039
Toxoplasma gondii LsmAD domain-containing protein 0.0084 0.0362 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0038 0.008 0.0173
Loa Loa (eye worm) hypothetical protein 0.0053 0.0173 0.0855
Brugia malayi Pre-SET motif family protein 0.0241 0.1318 0.649
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0075 0.0676
Echinococcus granulosus heat shock protein 0.0033 0.0054 0.0112
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0028 0.0023 0.0114
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0102 0.0089
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0162 0.0695
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0061 0.0129
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0142 0.0716 0.1661
Brugia malayi hypothetical protein 0.0084 0.0362 0.17
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0102 0.0394
Schistosoma mansoni hypothetical protein 0.0051 0.0162 0.0256
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Loa Loa (eye worm) transcription factor SMAD2 0.0356 0.2019 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0084 0.0362 1
Toxoplasma gondii exonuclease III APE 0.0037 0.0075 0.0676
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0503
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0162 0.0834 0.4065
Trichomonas vaginalis heat shock protein, putative 0.0033 0.0054 0.0274
Schistosoma mansoni hypothetical protein 0.0038 0.008 0.0062
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0061 0.0017
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Brugia malayi Calcitonin receptor-like protein seb-1 0.0162 0.0834 0.4065
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Mycobacterium tuberculosis Conserved protein 0.0041 0.0102 0.0089
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0102 0.0089
Echinococcus granulosus intermediate filament protein 0.0053 0.0173 0.039
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0102 0.0592
Schistosoma mansoni hypothetical protein 0.0194 0.1033 0.2317
Onchocerca volvulus 0.0053 0.0173 0.0765
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0102 0.0224
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0054 0.1182
Schistosoma mansoni ap endonuclease 0.0037 0.0075 0.0049
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0102 0.0089
Toxoplasma gondii ABC1 family protein 0.0041 0.0102 0.1554
Schistosoma mansoni intermediate filament proteins 0.0053 0.0173 0.0281
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0075 0.1778
Loa Loa (eye worm) hypothetical protein 0.0162 0.0834 0.4132
Brugia malayi beta-lactamase 0.0041 0.0102 0.0394
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0503
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0102 0.0089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.0716 0.1567
Echinococcus multilocularis heat shock protein 90 0.0027 0.0012 0.0015
Mycobacterium ulcerans TetR family transcriptional regulator 0.1667 1 1
Echinococcus granulosus microtubule associated protein 2 0.0727 0.428 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0084 0.0362 1
Mycobacterium leprae Probable lipase LipE 0.0041 0.0102 0.0089
Brugia malayi beta-lactamase family protein 0.0041 0.0102 0.0394
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Brugia malayi MH2 domain containing protein 0.0356 0.2019 1
Brugia malayi heat shock protein 90 0.0033 0.0054 0.0153
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0102 0.1554
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0102 0.0114
Echinococcus multilocularis GPCR, family 2 0.0051 0.0162 0.0364
Mycobacterium ulcerans AcrR family transcriptional regulator 0.1667 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0075 1
Schistosoma mansoni hypothetical protein 0.0078 0.0326 0.0645
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.0716 0.1567
Brugia malayi Pre-SET motif family protein 0.0035 0.0061 0.019
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0061 0.0129
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0075 0.0676
Schistosoma mansoni lamin 0.0053 0.0173 0.0281
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0075 0.1778
Mycobacterium ulcerans hypothetical protein 0.0041 0.0102 0.0089
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0102 0.0503
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0102 0.0592
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0503
Echinococcus multilocularis musashi 0.0053 0.0173 0.039
Loa Loa (eye worm) intermediate filament protein 0.0053 0.0173 0.0855
Trypanosoma cruzi PAB1-binding protein , putative 0.0084 0.0362 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0075 0.0161
Brugia malayi hypothetical protein 0.0078 0.0326 0.152
Echinococcus multilocularis tumor protein p63 0.0335 0.1891 0.4409
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0142 0.0716 0.1661
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0102 0.0089
Loa Loa (eye worm) hypothetical protein 0.0049 0.0149 0.0738
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0149 0.0226
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0075 0.0676
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0102 0.0089
Plasmodium vivax SET domain protein, putative 0.0035 0.0061 0.0236
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Mycobacterium ulcerans transcriptional regulator 0.1667 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0142 0.0716 0.3547
Onchocerca volvulus 0.0274 0.1521 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0038 0.008 0.0173
Echinococcus multilocularis lamin dm0 0.0053 0.0173 0.039
Schistosoma mansoni hypothetical protein 0.011 0.0523 0.111
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.0326 0.075
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Mycobacterium ulcerans lipase LipD 0.0041 0.0102 0.0089
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Schistosoma mansoni microtubule-associated protein tau 0.0727 0.428 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0162 0.0364
Onchocerca volvulus 0.0049 0.0149 0.0603
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0054 0.1182
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0075 0.0062
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0075 0.0765
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0102 0.0592
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0142 0.0716 0.1661
Onchocerca volvulus 0.0053 0.0173 0.0765
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0162 0.0364
Loa Loa (eye worm) hypothetical protein 0.0035 0.0061 0.0302
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0061 0.0129
Trypanosoma cruzi Heat shock protein 83, putative 0.0033 0.0054 0.1182
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0075 1
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Loa Loa (eye worm) beta-lactamase 0.0041 0.0102 0.0503
Onchocerca volvulus 0.0041 0.0102 0.0279
Brugia malayi beta-lactamase family protein 0.0041 0.0102 0.0394
Mycobacterium tuberculosis Conserved protein 0.0041 0.0102 0.0089
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0102 0.1554
Onchocerca volvulus 0.0041 0.0102 0.0279
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0102 0.2553
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0264 0.1455 0.1445
Leishmania major hypothetical protein, conserved 0.0084 0.0362 1
Trichomonas vaginalis esterase, putative 0.0041 0.0102 0.0592
Trypanosoma cruzi heat shock protein 90, putative 0.0033 0.0054 0.1182
Echinococcus granulosus geminin 0.0194 0.1033 0.2402
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0102 0.0089
Onchocerca volvulus 0.0041 0.0102 0.0279
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0075 0.0413
Giardia lamblia Heat shock protein HSP 90-alpha 0.0033 0.0054 0.6648
Entamoeba histolytica hypothetical protein 0.0078 0.0326 1
Brugia malayi hypothetical protein 0.0054 0.0181 0.0791
Loa Loa (eye worm) heat shock protein 90 0.0033 0.0054 0.0266
Entamoeba histolytica hypothetical protein 0.0078 0.0326 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0102 0.0089
Trichomonas vaginalis set domain proteins, putative 0.0274 0.1521 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0061 0.0017
Schistosoma mansoni hypothetical protein 0.0051 0.0162 0.0256
Schistosoma mansoni ap endonuclease 0.0037 0.0075 0.0049
Echinococcus multilocularis heat shock protein 0.0033 0.0054 0.0112
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0061 0.0236
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0162 0.0801
Trypanosoma brucei PAB1-binding protein , putative 0.0084 0.0362 1
Echinococcus multilocularis microtubule associated protein 2 0.0727 0.428 1
Schistosoma mansoni hypothetical protein 0.0051 0.0162 0.0256
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Mycobacterium ulcerans beta-lactamase 0.0041 0.0102 0.0089
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0102 0.0592
Loa Loa (eye worm) endoplasmin 0.0033 0.0054 0.0266
Mycobacterium tuberculosis Conserved protein 0.0041 0.0102 0.0089
Leishmania major heat shock protein 83-1 0.0033 0.0054 0.1182
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0503
Loa Loa (eye worm) hypothetical protein 0.0052 0.0167 0.0826
Loa Loa (eye worm) hypothetical protein 0.011 0.0523 0.259
Brugia malayi intermediate filament protein 0.0053 0.0173 0.075
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0102 0.2553
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0162 0.0834 0.4132
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.1667 1 1
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0162 0.0695
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.0326 0.0645
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0102 0.0224
Brugia malayi latrophilin 2 splice variant baaae 0.011 0.0523 0.2505
Entamoeba histolytica hypothetical protein 0.0078 0.0326 1
Echinococcus granulosus tumor protein p63 0.0335 0.1891 0.4409
Loa Loa (eye worm) hypothetical protein 0.0051 0.0162 0.0801
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0162 0.0364
Echinococcus multilocularis lamin 0.0053 0.0173 0.039

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 213 microL/min/mg Intrinsic clearance in CD1 mouse liver microsomes by LC-MS-MS analysis ChEMBL. 21417236
CL (ADMET) = 213 microL/min/mg Intrinsic clearance in CD-1 mouse liver microsomes at 1 uM by LC-MS/MS analysis ChEMBL. 22098589
EC50 (binding) = 0.1 uM Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy ChEMBL. 22098589
IC50 (binding) = 1.6 uM Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay ChEMBL. 22098589
IC50 (binding) = 1.6 uM Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay ChEMBL. 21417236
Inhibition (binding) Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay ChEMBL. 22098589
T1/2 (ADMET) = 5 min Half life in CD1 mouse liver microsomes by LC-MS-MS analysis ChEMBL. 21417236
T1/2 (ADMET) = 5 min Half life in CD-1 mouse liver microsomes at 1 uM by LC-MS/MS analysis ChEMBL. 22098589

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.