Detailed information for compound 1797132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.687 | Formula: C27H39N4O6S+
  • H donors: 3 H acceptors: 5 LogP: 3.6 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1[n+](C)c(n(c1CCC)C)SCC(=O)CC[C@@H](C(=O)O)NC(=O)CNC(=O)OCc1ccccc1
  • InChi: 1S/C27H38N4O6S/c1-5-10-22-23(11-6-2)31(4)27(30(22)3)38-18-20(32)14-15-21(25(34)35)29-24(33)16-28-26(36)37-17-19-12-8-7-9-13-19/h7-9,12-13,21H,5-6,10-11,14-18H2,1-4H3,(H2-,28,29,33,34,35,36)/p+1/t21-/m0/s1
  • InChiKey: IXCVTRHNOXRPMP-NRFANRHFSA-O  


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
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.4643 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0181 0.0207
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0087 0.0087
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0688 0.1318
Brugia malayi RNA, U transporter 1 0.0079 0.2059 0.2895
Echinococcus granulosus snurportin 1 0.0298 0.8853 0.8853
Echinococcus multilocularis lamin dm0 0.0027 0.0437 0.0437
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0181 0.5
Brugia malayi hypothetical protein 0.0071 0.1802 0.2526
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0968 0.0968
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0162 0.4643 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0296 0.0629
Entamoeba histolytica transcription factor BTF3, putative 0.0035 0.0688 0.3124
Onchocerca volvulus 0.0162 0.4643 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0296 0.0629
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.046 0.0818
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0968 0.0968
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.046 0.0818
Brugia malayi MH2 domain containing protein 0.0016 0.0092 0.0067
Brugia malayi Smad1 0.0016 0.0092 0.0067
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.1995 1
Schistosoma mansoni smad1 5 8 and 0.0016 0.0092 0.0005
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0231 0.0315
Brugia malayi thymidylate synthase 0.0162 0.4643 0.6609
Entamoeba histolytica hypothetical protein 0.0071 0.1802 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0231 0.0315
Echinococcus multilocularis smad 0.0016 0.0092 0.0092
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0437 0.0564
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0231 0.0315
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0181 0.0196
Schistosoma mansoni hypothetical protein 0.0052 0.1213 0.1135
Schistosoma mansoni ran 0.0021 0.0231 0.0145
Entamoeba histolytica hypothetical protein 0.0071 0.1802 1
Schistosoma mansoni smad1 5 8 and 0.0016 0.0092 0.0005
Schistosoma mansoni lamin 0.0027 0.0437 0.0353
Echinococcus multilocularis snurportin 1 0.0298 0.8853 0.8853
Brugia malayi MH1 domain containing protein 0.0016 0.0092 0.0067
Loa Loa (eye worm) hypothetical protein 0.0027 0.0422 0.0476
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0092 0.0092
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0087 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0968 0.0889
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0231 0.0261
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0092 0.0092
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.6925 0.7822
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0181 0.0207
Entamoeba histolytica hypothetical protein 0.0071 0.1802 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0181 0.0181
Brugia malayi Importin beta-1 subunit 0.0028 0.046 0.0596
Schistosoma mansoni hypothetical protein 0.0049 0.1104 0.1025
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0688 0.1318
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0087 0.0087
Schistosoma mansoni importin beta-1 0.0028 0.046 0.0376
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0162 0.4643 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0296 0.0629
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0181 0.0205
Echinococcus granulosus lamin dm0 0.0027 0.0437 0.0437
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0162 0.4643 1
Entamoeba histolytica hypothetical protein 0.0023 0.0296 0.0704
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0688 0.0777
Schistosoma mansoni intermediate filament proteins 0.0027 0.0437 0.0353
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0968 0.1094
Brugia malayi hypothetical protein 0.0238 0.7002 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0087 0.0087
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.1802 0.173
Schistosoma mansoni smad1 5 8 and 0.0016 0.0092 0.0005
Leishmania major importin beta-1 subunit, putative 0.0023 0.0296 0.0457
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0181 0.0207
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0968 0.1327
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0688 0.1318
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0087 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0968 0.0889
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1104 0.1522
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0688 0.1318
Schistosoma mansoni smad 0.0016 0.0092 0.0005
Echinococcus granulosus Smad4 0.0016 0.0092 0.0092
Schistosoma mansoni transcription factor btf3 0.0035 0.0688 0.0606
Loa Loa (eye worm) hypothetical protein 0.0028 0.046 0.0519
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.8853 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0092 0.0104
Schistosoma mansoni Smad4 0.0016 0.0092 0.0005
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.7002 0.7002
Brugia malayi beta-NAC-like protein 0.0035 0.0688 0.0924
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.1802 0.1802
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0181 0.0181
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.4643 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0077 0.1995 0.4188
Echinococcus multilocularis transcription factor btf3 0.0035 0.0688 0.0688
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0231 0.0315
Echinococcus multilocularis musashi 0.0027 0.0437 0.0437
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0688 0.2792
Echinococcus multilocularis geminin 0.0335 1 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0437 0.0437
Brugia malayi MH1 domain containing protein 0.0016 0.0092 0.0067
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.4643 0.4595
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0181 0.5
Mycobacterium ulcerans thymidylate synthase 0.0162 0.4643 1
Brugia malayi MH2 domain containing protein 0.0016 0.0092 0.0067
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0296 0.0457
Echinococcus multilocularis lamin 0.0027 0.0437 0.0437
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0092 0.0005
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0092 0.0092
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0045 0.0051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0968 0.0968
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0087 0.0061
Entamoeba histolytica hypothetical protein 0.0071 0.1802 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.6925 0.7822
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0231 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0162 0.4643 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0162 0.4643 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.1802 0.1802
Echinococcus granulosus lamin 0.0027 0.0437 0.0437
Echinococcus multilocularis thymidylate synthase 0.0162 0.4643 0.4643
Loa Loa (eye worm) hypothetical protein 0.0238 0.7002 0.7909
Schistosoma mansoni ap endonuclease 0.0019 0.0181 0.0095
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0437 0.0494
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0087 0.0099
Echinococcus granulosus transcription factor btf3 0.0035 0.0688 0.0688
Schistosoma mansoni ap endonuclease 0.0019 0.0181 0.0095
Brugia malayi isocitrate dehydrogenase 0.0016 0.0087 0.0061
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0688 0.2792
Trichomonas vaginalis ran, putative 0.0021 0.0231 0.0271
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0162 0.4643 1
Schistosoma mansoni lamin 0.0027 0.0437 0.0353
Schistosoma mansoni ran 0.0021 0.0231 0.0145
Schistosoma mansoni hypothetical protein 0.0335 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0181 0.0207
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0181 0.0207
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0968 0.0968
Schistosoma mansoni hypothetical protein 0.0335 1 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0231 0.0315
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0437 0.0494
Loa Loa (eye worm) Smad1 0.0016 0.0092 0.0104
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.046 0.0818
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0087 0.0087
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0181 0.0207
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0688 0.2792
Schistosoma mansoni hypothetical protein 0.0071 0.1802 0.173
Brugia malayi hypothetical protein 0.0077 0.1995 0.2803
Brugia malayi intermediate filament protein 0.0027 0.0437 0.0564
Echinococcus granulosus smad 0.0016 0.0092 0.0092
Schistosoma mansoni hypothetical protein 0.0298 0.8853 0.8843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0231 0.0315
Echinococcus granulosus importin subunit beta 1 0.0028 0.046 0.046
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0968 0.0889
Brugia malayi MH2 domain containing protein 0.0236 0.6925 0.9889
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0231 0.0267
Entamoeba histolytica Ran family GTPase 0.0021 0.0231 0.0303
Schistosoma mansoni survival motor neuron protein 0.0049 0.1104 0.1025
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0231 0.0231
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0688 0.1318
Loa Loa (eye worm) hypothetical protein 0.0027 0.0437 0.0494
Mycobacterium tuberculosis Hypothetical protein 0.0077 0.1995 0.4188
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0092 0.0092
Toxoplasma gondii exonuclease III APE 0.0019 0.0181 0.0207
Onchocerca volvulus 0.0049 0.1104 0.1584
Leishmania major basic transcription factor 3a, putative 0.0035 0.0688 0.1318
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.7002 0.7002
Echinococcus granulosus thymidylate synthase 0.0162 0.4643 0.4643
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0688 0.1318
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0181 0.0207
Echinococcus multilocularis Smad4 0.0016 0.0092 0.0092
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0092 0.0104
Loa Loa (eye worm) thymidylate synthase 0.0162 0.4643 0.5244
Echinococcus multilocularis importin subunit beta 1 0.0028 0.046 0.046
Entamoeba histolytica hypothetical protein 0.0035 0.0688 0.3124
Leishmania major GTP-binding protein, putative 0.0021 0.0231 0.0315
Plasmodium falciparum importin beta, putative 0.0028 0.046 0.0818
Plasmodium vivax importin-beta 2, putative 0.0028 0.046 0.0818
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0231 0.0231

Activities

No activities found for this compound.

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

No literature references available for this target.

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