Detailed information for compound 333007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.619 | Formula: C21H30N4O2S2
  • H donors: 3 H acceptors: 2 LogP: 3.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCS(=O)(=O)Nc1ccc(cc1)CN/C(=N/Cc1ccc(cc1)C(C)(C)C)/S
  • InChi: 1S/C21H30N4O2S2/c1-21(2,3)18-8-4-16(5-9-18)14-23-20(28)24-15-17-6-10-19(11-7-17)25-29(26,27)13-12-22/h4-11,25H,12-15,22H2,1-3H3,(H2,23,24,28)
  • InChiKey: BIHZJDNFKFQMIZ-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 Vanilloid receptor Starlite/ChEMBL References

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
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.007 0.0034 0.0034
Brugia malayi Dihydrofolate reductase 1.8088 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.4313 0.7912 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0014 0.0008
Brugia malayi RNA, U transporter 1 0.0085 0.0042 0.0042
Echinococcus granulosus pyruvate kinase 0.0035 0.0014 0.0012
Plasmodium vivax pyruvate kinase, putative 0.0035 0.0014 0.0012
Schistosoma mansoni hypothetical protein 0.0032 0.0013 0.0009
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0015 0.0013
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0032 0.0013 0.0009
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0006 0.0006
Echinococcus multilocularis pyruvate kinase 0.0018 0.0005 0.0003
Echinococcus granulosus lamin dm0 0.0027 0.001 0.0008
Echinococcus granulosus snurportin 1 0.0321 0.0173 0.017
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0012 0.0008
Loa Loa (eye worm) hypothetical protein 0.0024 0.0009 0.0009
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0009 0.0003
Echinococcus multilocularis dihydrofolate reductase 1.8088 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0014 0.0014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0021 0.0018
Echinococcus multilocularis Smad4 0.0016 0.0004 0.0002
Echinococcus multilocularis importin subunit beta 1 0.003 0.0012 0.0009
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0007 0.0007
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0007 0.0007
Giardia lamblia Pyruvate kinase 0.0035 0.0014 1
Entamoeba histolytica hypothetical protein 0.0036 0.0015 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0013 0.0011
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0002
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0006 0.0004
Plasmodium vivax SET domain protein, putative 0.003 0.0012 0.0008
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0013 0.0011
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0014 0.0067
Echinococcus granulosus intermediate filament protein 0.0027 0.001 0.0008
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0032 0.0013 0.0009
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0014 0.0014
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0009 0.0021
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0006 0.1038
Entamoeba histolytica hypothetical protein 0.0036 0.0015 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0021 0.0019
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0004 0.0004
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0014 0.0011
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0012 0.0008
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0052 0.0052
Loa Loa (eye worm) intermediate filament protein 0.0027 0.001 0.001
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.0125 0.0125
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0013 0.0013
Brugia malayi MH1 domain containing protein 0.0016 0.0004 0.0004
Loa Loa (eye worm) dihydrofolate reductase 1.8088 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.0015 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0007 0.0002
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0009 0.2812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0021 0.0018
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0014 0.0014
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0004 0.0002
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0021 0.0021
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.8088 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4801 0.265 0.2648
Echinococcus multilocularis thymidylate synthase 0.4801 0.265 0.2649
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0003 0.0003
Entamoeba histolytica Ran family GTPase 0.0022 0.0007 0.1523
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0014 0.0011
Schistosoma mansoni pyruvate kinase 0.0035 0.0014 0.001
Brugia malayi MH1 domain containing protein 0.0016 0.0004 0.0004
Schistosoma mansoni intermediate filament proteins 0.0027 0.001 0.0006
Echinococcus multilocularis pyruvate kinase 0.0018 0.0005 0.0003
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0014 0.0011
Echinococcus multilocularis musashi 0.0027 0.001 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0034 0.0034
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.001 0.001
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.4313 0.7912 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0013 0.0011
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0006 0.0006
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0021 0.0019
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0009 0.0021
Echinococcus granulosus smad 0.0016 0.0004 0.0002
Schistosoma mansoni importin beta-1 0.003 0.0012 0.0008
Schistosoma mansoni hypothetical protein 0.007 0.0034 0.003
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0002
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0007 0.0005
Onchocerca volvulus 0.4801 0.265 1
Mycobacterium tuberculosis Hypothetical protein 0.2284 0.1258 0.1253
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0002
Leishmania major pyruvate kinase 0.0035 0.0014 0.0011
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0015 0.0013
Brugia malayi Pre-SET motif family protein 0.0209 0.0111 0.0111
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.8088 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0014 0.0067
Toxoplasma gondii exonuclease III APE 0.002 0.0006 0.0001
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0013 0.0013
Echinococcus multilocularis pyruvate kinase 0.0035 0.0014 0.0012
Plasmodium falciparum importin beta, putative 0.003 0.0012 0.0009
Loa Loa (eye worm) thymidylate synthase 0.4801 0.265 0.265
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0009 0.0021
Schistosoma mansoni lamin 0.0027 0.001 0.0006
Leishmania major dihydrofolate reductase-thymidylate synthase 1.4313 0.7912 1
Loa Loa (eye worm) Smad1 0.0016 0.0004 0.0004
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0012 0.0009
Schistosoma mansoni ap endonuclease 0.002 0.0006 0.0002
Trichomonas vaginalis set domain proteins, putative 0.0238 0.0127 0.0964
Mycobacterium ulcerans pyruvate kinase 0.0035 0.0014 0.0008
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0014 0.0016
Schistosoma mansoni ap endonuclease 0.002 0.0006 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.2284 0.1258 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0006 0.0001
Echinococcus granulosus GPCR family 2 0.0032 0.0013 0.0011
Brugia malayi intermediate filament protein 0.0027 0.001 0.001
Echinococcus multilocularis lamin dm0 0.0027 0.001 0.0008
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.001
Plasmodium falciparum pyruvate kinase 0.0035 0.0014 0.0012
Entamoeba histolytica hypothetical protein 0.0036 0.0015 1
Schistosoma mansoni hypothetical protein 0.0036 0.0015 0.0011
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0003 0.0003
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0012 0.0009
Echinococcus multilocularis lamin 0.0027 0.001 0.0008
Schistosoma mansoni ran 0.0022 0.0007 0.0003
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0004 0.0002
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0011 0.0001 0.0001
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0006 0.0004
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.0111 0.0111
Trichomonas vaginalis ran, putative 0.0022 0.0007 0.0011
Schistosoma mansoni hypothetical protein 0.0321 0.0173 0.0169
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0011 0.0009
Schistosoma mansoni hypothetical protein 0.0032 0.0013 0.0009
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0012 0.0009
Echinococcus granulosus thymidylate synthase 0.4801 0.265 0.2649
Echinococcus granulosus Smad4 0.0016 0.0004 0.0002
Brugia malayi Importin beta-1 subunit 0.003 0.0012 0.0012
Brugia malayi MH2 domain containing protein 0.0016 0.0004 0.0004
Chlamydia trachomatis dihydrofolate reductase 1.8088 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0012 0.0008
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.0125 0.0125
Brugia malayi thymidylate synthase 0.4801 0.265 0.265
Echinococcus multilocularis pyruvate kinase 0.0027 0.001 0.0008
Echinococcus granulosus importin subunit beta 1 0.003 0.0012 0.0009
Echinococcus multilocularis pyruvate kinase 0.0018 0.0005 0.0003
Echinococcus multilocularis GPCR, family 2 0.0032 0.0013 0.0011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0021 0.0018
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0012 0.0007
Schistosoma mansoni lamin 0.0027 0.001 0.0006
Echinococcus granulosus pyruvate kinase 0.0018 0.0005 0.0003
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.4313 0.7912 1
Leishmania major importin beta-1 subunit, putative 0.0024 0.0009 0.0003
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0004 0.0004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0021 0.0019
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0021 0.0021
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.001 0.001
Brugia malayi MH2 domain containing protein 0.0016 0.0004 0.0004
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0014 0.0016
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0014 0.0012
Schistosoma mansoni dihydrofolate reductase 1.8088 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0004 0.0002
Brugia malayi hypothetical protein 0.2284 0.1258 0.1258
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0007 0.0003
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4801 0.265 0.264
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.4313 0.7912 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2284 0.1258 0.1584
Brugia malayi Smad1 0.0016 0.0004 0.0004
Echinococcus granulosus pyruvate kinase 0.0035 0.0014 0.0012
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0007 0.0002
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0013 0.0013
Echinococcus granulosus pyruvate kinase 0.0018 0.0005 0.0003
Echinococcus granulosus pyruvate kinase 0.0018 0.0005 0.0003
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0009 0.0009
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0007 0.0002
Echinococcus multilocularis snurportin 1 0.0321 0.0173 0.017
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis pyruvate kinase 0.0035 0.0014 0.0012
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0013 0.0011
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0007 0.0005
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0014 0.0014
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0015 0.0011
Schistosoma mansoni pyruvate kinase 0.0035 0.0014 0.001
Brugia malayi hypothetical protein 0.0036 0.0015 0.0015
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0012 0.0009
Echinococcus granulosus lamin 0.0027 0.001 0.0008
Brugia malayi Pre-SET motif family protein 0.003 0.0012 0.0012
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0012 0.0007
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0012 0.0008
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0321 0.0173 0.0173
Echinococcus multilocularis smad 0.0016 0.0004 0.0002
Onchocerca volvulus 0.003 0.0012 0.0006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0012 0.0008
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.4313 0.7912 1
Onchocerca volvulus 0.0238 0.0127 0.0442
Leishmania major GTP-binding protein, putative 0.0022 0.0007 0.0002
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0004 0.0002
Loa Loa (eye worm) hypothetical protein 0.0102 0.0052 0.0052
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.8088 1 1
Mycobacterium ulcerans thymidylate synthase 0.4801 0.265 0.2646
Brugia malayi MH2 domain containing protein 0.0235 0.0125 0.0125
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0014 0.0014
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0021 0.0019
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0014 0.0016
Loa Loa (eye worm) hypothetical protein 0.0032 0.0013 0.0013
Echinococcus granulosus dihydrofolate reductase 1.8088 1 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0007 0.0003
Plasmodium vivax importin-beta 2, putative 0.003 0.0012 0.0009
Leishmania major pyruvate kinase 0.0035 0.0014 0.0011
Schistosoma mansoni ran 0.0022 0.0007 0.0003
Entamoeba histolytica hypothetical protein 0.0024 0.0009 0.2885
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0014 0.0011
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0006 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0052 0.0052
Schistosoma mansoni pyruvate kinase 0.0018 0.0005 0.0001
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0006 0.0001
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0007 0.2525
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4801 0.265 0.2646
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0007 0.0003
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0006 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) nM Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM; NE = Not effective ChEMBL. 16005215
EC50 (functional) 0 nM Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM; NE = Not effective ChEMBL. 16005215
Ki (functional) nM Antagonist activity for rat TRPV1 expressed in CHO cells; Weakly effective ChEMBL. 16005215
Ki (functional) 0 nM Antagonist activity for rat TRPV1 expressed in CHO cells; Weakly effective ChEMBL. 16005215
Ki (binding) = 4640 nM In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX ChEMBL. 16005215
Ki (binding) = 4640 nM In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX ChEMBL. 16005215

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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