Detailed information for compound 1547229

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.546 | Formula: C20H24F3N3O6S2
  • H donors: 1 H acceptors: 4 LogP: 2.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cc(ccc1OCC(F)(F)F)S(=O)(=O)N1CCOCC1)CSCc1c(C)noc1C
  • InChi: 1S/C20H24F3N3O6S2/c1-13-16(14(2)32-25-13)10-33-11-19(27)24-17-9-15(3-4-18(17)31-12-20(21,22)23)34(28,29)26-5-7-30-8-6-26/h3-4,9H,5-8,10-12H2,1-2H3,(H,24,27)
  • InChiKey: WZMZZOIGDQCVHP-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 SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae putative cytochrome p450 0.0011 0.008 0.5
Brugia malayi Smad1 0.001 0.0064 0.0223
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0202 0.2854 1
Schistosoma mansoni cytochrome P450 0.0011 0.008 0.0047
Mycobacterium leprae Conserved hypothetical protein 0.0011 0.008 0.5
Toxoplasma gondii exonuclease III APE 0.002 0.0216 0.1959
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0649 0.2275
Echinococcus multilocularis GPCR, family 2 0.0016 0.0152 0.0119
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0152 0.0531
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0649 0.2275
Schistosoma mansoni smad1 5 8 and 0.001 0.0064 0.0031
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0062 0.0825 0.2833
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0061 0.0028
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0202 0.2854 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0064 0.0031
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0152 0.0119
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0372 0.1302
Echinococcus multilocularis smad 0.001 0.0064 0.0031
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0216 0.0727
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0119
Brugia malayi MH2 domain containing protein 0.001 0.0064 0.0223
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0064 0.0223
Schistosoma mansoni Smad4 0.001 0.0064 0.0031
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0774 1
Echinococcus multilocularis 0.0011 0.008 0.0047
Schistosoma mansoni ap endonuclease 0.002 0.0216 0.0184
Schistosoma mansoni cpg binding protein 0.0033 0.0397 0.0365
Schistosoma mansoni microtubule-associated protein tau 0.0695 1 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0064 0.0031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0152 0.0119
Brugia malayi Cytochrome P450 family protein 0.0011 0.008 0.0281
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0216 0.1825
Schistosoma mansoni cpg binding protein 0.0033 0.0397 0.0365
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2011 0.7046
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.014 0.195 1
Schistosoma mansoni cpg binding protein 0.0031 0.0372 0.034
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0152 0.0119
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.0825 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0064 0.0031
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0216 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0064 0.0223
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.0876 0.0846
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0202 0.2854 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0152 0.0531
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2011 0.7046
Brugia malayi Cytochrome P450 family protein 0.003 0.0359 0.1257
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0202 0.2854 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0152 0.0119
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0216 0.0681
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0216 0.0757
Echinococcus multilocularis Smad4 0.001 0.0064 0.0031
Echinococcus granulosus cpg binding protein 0.0033 0.0397 0.0365
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0216 0.0184
Schistosoma mansoni smad 0.001 0.0064 0.0031
Brugia malayi Cytochrome P450 family protein 0.0011 0.008 0.0281
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0202 0.2854 1
Loa Loa (eye worm) CYP4Cod1 0.0011 0.008 0.0281
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0649 0.2275
Loa Loa (eye worm) Smad1 0.001 0.0064 0.0223
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0216 0.0184
Loa Loa (eye worm) histone methyltransferase 0.001 0.0061 0.0212
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0216 0.1825
Echinococcus granulosus GPCR family 2 0.0016 0.0152 0.0119
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0061 0.0028
Schistosoma mansoni ap endonuclease 0.002 0.0216 0.0184
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0202 0.2854 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0202 0.2854 1
Brugia malayi MH1 domain containing protein 0.001 0.0064 0.0223
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.0825 1
Echinococcus granulosus smad 0.001 0.0064 0.0031
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0216 0.1825
Onchocerca volvulus 0.0202 0.2854 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0062 0.0825 0.2833
Schistosoma mansoni smad1 5 8 and 0.001 0.0064 0.0031
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0202 0.2854 1
Brugia malayi cytochrome P450 0.0011 0.008 0.0281
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.008 0.0047
Brugia malayi MH2 domain containing protein 0.0144 0.2011 0.7046
Schistosoma mansoni hypothetical protein 0.0011 0.008 0.0047
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0119
Echinococcus multilocularis cpg binding protein 0.0033 0.0397 0.0365
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0216 0.0681
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0119
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0216 0.0757
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0152 0.0531
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.008 0.0281
Loa Loa (eye worm) hypothetical protein 0.005 0.0649 0.2275
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0062 0.0825 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.008 0.0281
Loa Loa (eye worm) hypothetical protein 0.0034 0.0419 0.1468
Echinococcus granulosus dnaJ subfamily B 0.0442 0.6335 0.6323
Echinococcus granulosus Smad4 0.001 0.0064 0.0031
Brugia malayi CXXC zinc finger family protein 0.0031 0.0372 0.1302
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0152 0.0531
Schistosoma mansoni hypothetical protein 0.0442 0.6335 0.6323
Loa Loa (eye worm) cytochrome P450 0.0011 0.008 0.0281
Schistosoma mansoni hypothetical protein 0.0034 0.0419 0.0387
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0359 0.1257
Brugia malayi Cytochrome P450 family protein 0.0011 0.008 0.0281
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0216 0.049
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0419 0.1468
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0064 0.0031
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0059 0.0206
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0064 0.0031
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0202 0.2854 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0202 0.2854 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0216 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0064 0.0031
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0064 0.0223
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0202 0.2854 1
Leishmania major hypothetical protein, conserved 0.0062 0.0825 1
Echinococcus multilocularis microtubule associated protein 2 0.0695 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0216 0.1825
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0202 0.2854 1
Echinococcus multilocularis dnaJ subfamily B 0.0442 0.6335 0.6323
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0216 0.5
Brugia malayi MH1 domain containing protein 0.001 0.0064 0.0223
Schistosoma mansoni hypothetical protein 0.0016 0.0152 0.0119

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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