Detailed information for compound 503480

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.649 | Formula: C28H35F3N2O3S
  • H donors: 2 H acceptors: 3 LogP: 7.62 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCN(C1Cc2c(C1)ccc(c2)SC(C(=O)O)(C)C)C(=O)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C28H35F3N2O3S/c1-4-5-6-7-8-14-33(26(36)32-22-11-9-10-21(18-22)28(29,30)31)23-15-19-12-13-24(17-20(19)16-23)37-27(2,3)25(34)35/h9-13,17-18,23H,4-8,14-16H2,1-3H3,(H,32,36)(H,34,35)
  • InChiKey: MOSXKNXXSVFGPW-UHFFFAOYSA-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
Rattus norvegicus Peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Peroxisome proliferator-activated receptor alpha   468 aa 376 aa 27.9 %
Echinococcus granulosus ecdysone induced protein 78C Peroxisome proliferator-activated receptor alpha   468 aa 409 aa 30.8 %
Schistosoma mansoni retinoic acid receptor RXR Peroxisome proliferator-activated receptor alpha   468 aa 398 aa 28.4 %
Brugia malayi ecdysteroid receptor Peroxisome proliferator-activated receptor alpha   468 aa 375 aa 25.1 %
Echinococcus multilocularis ecdysone induced protein 78C Peroxisome proliferator-activated receptor alpha   468 aa 409 aa 30.8 %
Brugia malayi Steroid receptor seven-up type 2 Peroxisome proliferator-activated receptor alpha   468 aa 381 aa 24.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.008 0.0898
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.006 0.067
Loa Loa (eye worm) ATP-citrate synthase 0.0135 0.0479 0.5368
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.006 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.0024 0.0271
Echinococcus granulosus ecdysone induced protein 78C 0.004 0.008 0.0898
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0169 0.011
Echinococcus granulosus carbonic anhydrase 0.0027 0.0024 0.0271
Brugia malayi Nuclear hormone receptor family member nhr-19 0.004 0.008 0.0898
Onchocerca volvulus Bile acid receptor homolog 0.004 0.008 0.6591
Brugia malayi Nuclear hormone receptor family member nhr-3 0.004 0.008 0.0898
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.004 0.008 0.0898
Brugia malayi nuclear receptor NHR-88 0.004 0.008 0.0898
Schistosoma mansoni survival motor neuron protein 0.0048 0.0111 0.0635
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.004 0.008 0.0898
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0235 0.2634
Plasmodium vivax hypothetical protein, conserved 0.0036 0.006 0.1768
Plasmodium falciparum carbonic anhydrase 0.0027 0.0024 0.0096
Brugia malayi Nuclear hormone receptor family member nhr-1 0.004 0.008 0.0898
Echinococcus granulosus tar DNA binding protein 0.0063 0.0173 0.1943
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0123 0.138
Echinococcus multilocularis lamin dm0 0.0026 0.0021 0.0237
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0866 0.0811
Echinococcus granulosus geminin 0.0167 0.0614 0.6881
Loa Loa (eye worm) hypothetical protein 0.0026 0.0019 0.0214
Toxoplasma gondii hypothetical protein 0.0027 0.0024 0.0045
Schistosoma mansoni hypothetical protein 0.0048 0.0111 0.0635
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.0024 0.0271
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.0893 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0021 0.0237
Toxoplasma gondii ABC1 family protein 0.0036 0.006 0.0824
Brugia malayi photoreceptor-specific nuclear receptor 0.004 0.008 0.0898
Brugia malayi RNA binding protein 0.0063 0.0173 0.1943
Echinococcus granulosus retinoic acid receptor rxr beta a 0.004 0.008 0.0898
Echinococcus multilocularis thyroid hormone receptor alpha 0.0168 0.0617 0.6913
Brugia malayi Nuclear hormone receptor family member nhr-14 0.004 0.008 0.0898
Brugia malayi Nuclear hormone receptor family member nhr-40 0.004 0.008 0.0898
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0173 0.0995
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0024 0.0271
Onchocerca volvulus 0.0036 0.006 0.4326
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.008 0.0898
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.006 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.004 0.008 0.046
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0169 0.0971
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0235 0.0213
Echinococcus multilocularis carbonic anhydrase II 0.0027 0.0024 0.0271
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.004 0.008 0.0898
Brugia malayi beta-lactamase family protein 0.0036 0.006 0.067
Brugia malayi Probable ClpP-like protease 0.0077 0.0235 0.2634
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0024 0.0139
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.004 0.008 0.0898
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.004 0.008 0.0898
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.24 1 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.006 0.067
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.004 0.008 0.0898
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.004 0.008 0.0898
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0169 0.1896
Schistosoma mansoni nuclear hormone receptor 0.004 0.008 0.046
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0436 0.1742 1
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0024 0.0271
Echinococcus multilocularis ecdysone induced protein 78C 0.004 0.008 0.0898
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.0872 0.9774
Schistosoma mansoni hypothetical protein 0.0167 0.0614 0.3525
Loa Loa (eye worm) hypothetical protein 0.0027 0.0024 0.0271
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.004 0.008 0.0898
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.008 0.0898
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0169 0.011
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.006 0.5
Echinococcus granulosus lamin 0.0026 0.0021 0.0237
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.004 0.008 0.046
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.0024 0.0271
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.006 1
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0169 0.3218
Brugia malayi Nuclear hormone receptor family member nhr-25 0.004 0.008 0.0898
Brugia malayi ATP-citrate synthase 0.0135 0.0479 0.5368
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.006 0.067
Echinococcus granulosus lamin dm0 0.0026 0.0021 0.0237
Loa Loa (eye worm) hypothetical protein 0.0036 0.006 0.067
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0169 0.1896
Schistosoma mansoni hypothetical protein 0.0027 0.0024 0.0139
Brugia malayi intermediate filament protein 0.0026 0.0021 0.0237
Echinococcus multilocularis musashi 0.0026 0.0021 0.0237
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0024 0.0271
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0173 0.0995
Brugia malayi beta-lactamase 0.0036 0.006 0.067
Brugia malayi Steroid receptor seven-up type 2 0.004 0.008 0.0898
Loa Loa (eye worm) hypothetical protein 0.0027 0.0024 0.0271
Schistosoma mansoni thyroid hormone receptor 0.0168 0.0617 0.3542
Schistosoma mansoni carbonic anhydrase 0.0027 0.0024 0.0139
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0235 0.135
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0235 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.004 0.008 0.0898
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0027 0.0024 0.0271
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.004 0.008 0.0898
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.24 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0169 0.011
Echinococcus multilocularis FTZ F1 alpha 0.004 0.008 0.0898
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.006 0.067
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0024 0.0139
Schistosoma mansoni hypothetical protein 0.0128 0.0447 0.2567
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.0447 0.501
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0021 0.0237
Schistosoma mansoni Tr4/Tr2 (homologue) 0.004 0.008 0.046
Loa Loa (eye worm) hypothetical protein 0.0026 0.0021 0.0237
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Mycobacterium leprae conserved hypothetical protein 0.0036 0.006 0.0038
Echinococcus granulosus carbonic anhydrase 0.0027 0.0024 0.0271
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.008 0.0898
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.006 0.5
Mycobacterium leprae Probable lipase LipE 0.0036 0.006 0.0038
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.004 0.008 0.0898
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.004 0.008 0.0898
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.0893 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.006 1
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0024 0.0271
Onchocerca volvulus 0.0036 0.006 0.4326
Brugia malayi follicle stimulating hormone receptor 0.0229 0.0872 0.9774
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0024 0.0271
Echinococcus granulosus carbonic anhydrase 0.0027 0.0024 0.0271
Echinococcus granulosus carbonic anhydrase II 0.0027 0.0024 0.0271
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0111 0.1239
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 0.5
Brugia malayi steroid hormone receptor 0.004 0.008 0.0898
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.0447 0.501
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.006 0.0343
Echinococcus granulosus FTZ F1 alpha 0.004 0.008 0.0898
Schistosoma mansoni thyroid hormone receptor 0.0168 0.0617 0.3542
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.0024 0.0271
Onchocerca volvulus 0.0036 0.006 0.4326
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.006 0.067
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.004 0.008 0.0898
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.004 0.008 0.046
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0123 0.0064
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0169 1
Brugia malayi beta-lactamase family protein 0.0036 0.006 0.067
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0173 0.1943
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0173 0.1943
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0123 0.0101
Loa Loa (eye worm) hypothetical protein 0.0036 0.006 0.067
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0027 0.0024 0.0139
Schistosoma mansoni retinoic acid receptor RXR 0.004 0.008 0.046
Brugia malayi Nuclear hormone receptor-like 1 0.004 0.008 0.0898
Loa Loa (eye worm) RNA binding protein 0.0063 0.0173 0.1943
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0173 0.0995
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.004 0.008 0.0898
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.006 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0123 0.138
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.004 0.008 0.6591
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 0.0176
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Schistosoma mansoni steroid hormone receptor ad4bp 0.004 0.008 0.046
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.004 0.008 0.0898
Schistosoma mansoni ATP-citrate synthase 0.0119 0.0409 0.235
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0027 0.0024 0.0139
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.004 0.008 0.0898
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0169 0.011
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Loa Loa (eye worm) hypothetical protein 0.0027 0.0024 0.0271
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0173 0.1943
Loa Loa (eye worm) hypothetical protein 0.0036 0.006 0.067
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0173 0.0995
Brugia malayi nuclear hormone receptor 0.004 0.008 0.0898
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0024 0.0271
Brugia malayi Nuclear hormone receptor family member nhr-41 0.004 0.008 0.0898
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0021 0.0237
Schistosoma mansoni hypothetical protein 0.0167 0.0614 0.3525
Loa Loa (eye worm) hypothetical protein 0.0234 0.0893 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.006 0.067
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0021 0.0237
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Leishmania major hypothetical protein, conserved 0.0036 0.006 0.2456
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0173 0.0995
Brugia malayi Nuclear hormone receptor family member nhr-31 0.004 0.008 0.0898
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Brugia malayi ecdysteroid receptor 0.004 0.008 0.0898
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.004 0.008 0.046
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.004 0.008 0.046
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0173 0.1943
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.006 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0235 0.2634
Brugia malayi Nuclear hormone receptor family member nhr-49 0.004 0.008 0.0898
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0024 0.0139
Schistosoma mansoni lamin 0.0026 0.0021 0.0121
Echinococcus multilocularis lamin 0.0026 0.0021 0.0237
Schistosoma mansoni intermediate filament proteins 0.0026 0.0021 0.0121
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0898
Toxoplasma gondii ATP-citrate lyase, putative 0.0135 0.0479 1
Onchocerca volvulus Protein ultraspiracle homolog 0.004 0.008 0.6591
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0024 0.0271
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0169 0.0971
Onchocerca volvulus 0.004 0.008 0.6591
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.006 0.067
Brugia malayi Nuclear hormone receptor family member nhr-25 0.004 0.008 0.0898
Loa Loa (eye worm) carbonic anhydrase 3 0.0027 0.0024 0.0271
Loa Loa (eye worm) hypothetical protein 0.0036 0.006 0.067
Trichomonas vaginalis esterase, putative 0.0036 0.006 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.004 0.008 0.046
Echinococcus multilocularis geminin 0.0167 0.0614 0.6881
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0235 0.466
Brugia malayi Nuclear hormone receptor family member nhr-19 0.004 0.008 0.0898
Onchocerca volvulus 0.0048 0.0111 1
Schistosoma mansoni lamin 0.0026 0.0021 0.0121
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.006 0.0343
Loa Loa (eye worm) hypothetical protein 0.0077 0.0235 0.2634
Brugia malayi hypothetical protein 0.0234 0.0893 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.004 0.008 0.0898
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0235 0.0176
Schistosoma mansoni coup transcription factor 0.004 0.008 0.046
Brugia malayi TAR-binding protein 0.0063 0.0173 0.1943
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0235 0.466
Loa Loa (eye worm) steroid hormone receptor 0.004 0.008 0.0898
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0123 0.0064

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.73 uM Agonist activity at rat PPARalpha in rat H4IIE cells assesed as gene induction ChEMBL. 18029176
EC50 (functional) = 2.73 uM Agonist activity at rat PPARalpha in rat H4IIE cells assesed as gene induction ChEMBL. 18029176

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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