Detailed information for compound 595309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.573 | Formula: C27H26F3N3O4S
  • H donors: 2 H acceptors: 4 LogP: 3.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.N#Cc1ccc(cc1)CN1CCC(CC1)Oc1ccc(cc1C)NC(=O)c1cccs1
  • InChi: 1S/C25H25N3O2S.C2HF3O2/c1-18-15-21(27-25(29)24-3-2-14-31-24)8-9-23(18)30-22-10-12-28(13-11-22)17-20-6-4-19(16-26)5-7-20;3-2(4,5)1(6)7/h2-9,14-15,22H,10-13,17H2,1H3,(H,27,29);(H,6,7)
  • InChiKey: OKGQITGWWRHXJL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0148 0.1584 0.552
Onchocerca volvulus 0.0148 0.1584 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0105 0.1085 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0109 0.0109
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0105 0.1085 1
Entamoeba histolytica hypothetical protein 0.0035 0.0295 0.3199
Loa Loa (eye worm) hypothetical protein 0.0208 0.2266 0.7908
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0109 0.1001
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0573 1
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2863 0.7246
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0007 0.0019
Echinococcus multilocularis GPCR, family 2 0.0066 0.0645 0.0645
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.1085 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.0692 0.5977
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0645 0.2232
Brugia malayi TAR-binding protein 0.0261 0.2863 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.007 0.0692 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.2266 0.7908
Brugia malayi RNA binding protein 0.0261 0.2863 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.0692 0.2397
Schistosoma mansoni hypothetical protein 0.0356 0.3952 1
Brugia malayi MAP kinase sur-1 0.0105 0.1085 0.3772
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0437 0.1105
Schistosoma mansoni thyroid hormone receptor 0.001 0.0007 0.0019
Schistosoma mansoni coup transcription factor 0.001 0.0007 0.0019
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0105 0.1085 1
Schistosoma mansoni hypothetical protein 0.0066 0.0645 0.1632
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0007 0.0019
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0007 0.0019
Echinococcus granulosus tar DNA binding protein 0.0261 0.2863 0.7246
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0295 0.0295
Loa Loa (eye worm) TAR-binding protein 0.0261 0.2863 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0573 0.1451
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0437 0.0437
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0295 0.0747
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0007 0.0007
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0645 0.0645
Entamoeba histolytica hypothetical protein 0.0035 0.0295 0.3199
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0007 0.0019
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0007 0.0019
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0109 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0573 0.1451
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.0692 0.0692
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0573 0.476
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0007 0.0019
Schistosoma mansoni nuclear hormone receptor 0.001 0.0007 0.0019
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0105 0.1085 0.3772
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.1085 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0437 0.1504
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0573 1
Entamoeba histolytica hypothetical protein 0.0035 0.0295 0.3199
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0007 0.0007
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0692 0.5977
Trypanosoma brucei protein kinase, putative 0.0105 0.1085 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0645 0.1632
Echinococcus multilocularis mitogen activated protein kinase 3 0.0105 0.1085 0.1085
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0356 0.0901
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0573 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0645 0.2232
Echinococcus multilocularis mitogen activated protein kinase 0.0105 0.1085 0.1085
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0645 0.1632
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0437 0.1105
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0437 0.1504
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2863 0.7246
Echinococcus multilocularis geminin 0.0356 0.3952 0.3952
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0105 0.1085 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0007 0.0019
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0007 0.0019
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1217 0.4235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0437 0.1105
Loa Loa (eye worm) RNA binding protein 0.0261 0.2863 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0105 0.1085 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0007 0.0019
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0109 0.0355
Brugia malayi follicle stimulating hormone receptor 0.0258 0.2834 0.9898
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.1085 1
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2863 0.7246
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0105 0.1085 1
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2863 0.7246
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0007 0.0007
Giardia lamblia Kinase, CMGC MAPK 0.0105 0.1085 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0573 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0573 0.1451
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.0692 0.2397
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0573 0.0573
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0007 0.0019
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0692 0.5977
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0007 0.0007
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0007 0.0019
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0109 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0142 0.1516 0.3835
Echinococcus granulosus mitogen activated protein kinase 3 0.0105 0.1085 0.2745
Brugia malayi RNA recognition motif domain containing protein 0.0261 0.2863 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0437 0.1105
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0295 0.0747
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.0692 0.1751
Schistosoma mansoni hypothetical protein 0.0066 0.0645 0.1632
Schistosoma mansoni hypothetical protein 0.0356 0.3952 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0066 0.0645 0.1632
Brugia malayi hypothetical protein 0.0148 0.1584 0.552
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.2266 0.7908
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.1516 0.5281
Echinococcus multilocularis tar DNA binding protein 0.0261 0.2863 0.2863
Brugia malayi hypothetical protein 0.0035 0.0295 0.1008
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0645 0.2232
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0007 0.0019
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0261 0.2863 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0105 0.1085 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.0692 0.1751
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0573 0.476
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2863 0.7246
Schistosoma mansoni hypothetical protein 0.0066 0.0645 0.1632
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0007 0.0019
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0356 0.0356
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0437 0.1105
Schistosoma mansoni ap endonuclease 0.0019 0.0109 0.0275
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0007 0.0019
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1217 0.4235
Brugia malayi MH2 domain containing protein 0.0116 0.1217 0.4235
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0007 0.0007
Echinococcus granulosus mitogen activated protein kinase 0.0105 0.1085 0.2745
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0109 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0109 0.1895
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.2266 0.7908
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0007 0.0007
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0109 0.1001
Schistosoma mansoni hypothetical protein 0.0035 0.0295 0.0747
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0105 0.1085 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0109 0.5
Echinococcus granulosus FTZ F1 alpha 0.001 0.0007 0.0019
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0109 0.1895
Echinococcus granulosus geminin 0.0356 0.3952 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0007 0.0007
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.1085 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0258 0.2834 0.9898
Echinococcus granulosus GPCR family 2 0.0066 0.0645 0.1632
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0142 0.1516 0.5281
Entamoeba histolytica hypothetical protein 0.0035 0.0295 0.3199
Schistosoma mansoni ap endonuclease 0.0019 0.0109 0.0275
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.1085 0.2745
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0109 0.0275
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0109 0.0355
Schistosoma mansoni thyroid hormone receptor 0.001 0.0007 0.0019
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0007 0.0019
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0007 0.0019
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0007 0.0019
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0692 0.5977
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.0066 0.0645 0.2232

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -0.77 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = -0.42 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 1.49 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 4 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 34 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 92 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 94 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 2.99 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 34 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 92 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 94 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.14 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.72117 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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

1 literature reference was collected for this gene.

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