Detailed information for compound 181906

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.486 | Formula: C16H19FN6O7S2
  • H donors: 3 H acceptors: 7 LogP: -2.63 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCCO/N=C(\c1csc(n1)N)/C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O
  • InChi: 1S/C16H19FN6O7S2/c1-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-2-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t8-/m0/s1
  • InChiKey: MYWMPFVHCIPYEU-ZKJCPEAXSA-N  

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 histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0144 0.0301 1
Mycobacterium ulcerans oxidoreductase 0.0144 0.0301 0.0206
Echinococcus granulosus acetylcholinesterase 0.0615 0.271 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0615 0.271 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0144 0.0301 0.0779
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0144 0.0301 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0779
Plasmodium vivax hypothetical protein, conserved 0.0144 0.0301 1
Echinococcus granulosus nmda type glutamate receptor 0.0202 0.06 0.1923
Loa Loa (eye worm) hypothetical protein 0.0615 0.271 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.204 1 1
Plasmodium vivax hypothetical protein, conserved 0.0144 0.0301 1
Loa Loa (eye worm) carboxylesterase 0.0615 0.271 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0779
Toxoplasma gondii histone lysine-specific demethylase 0.0144 0.0301 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1896 0.9265 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0779
Loa Loa (eye worm) hypothetical protein 0.0615 0.271 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0144 0.0301 0.5
Echinococcus granulosus nmda type glutamate receptor 0.019 0.0538 0.1688
Mycobacterium tuberculosis Possible oxidoreductase 0.0144 0.0301 0.0222
Echinococcus multilocularis nmda type glutamate receptor 0.019 0.0538 0.1688
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0779
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0126 0.0208 0.0425
Echinococcus multilocularis nmda type glutamate receptor 0.0202 0.06 0.1923
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0144 0.0301 0.0779
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0144 0.0301 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0144 0.0301 1
Echinococcus multilocularis carboxylesterase 5A 0.0615 0.271 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0779
Mycobacterium ulcerans dehydrogenase 0.0144 0.0301 0.0206
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0144 0.0301 0.0779
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0311 0.1155 1
Echinococcus granulosus carboxylesterase 5A 0.0615 0.271 1
Trypanosoma brucei telomerase reverse transcriptase 0.0085 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0144 0.0301 0.0206
Echinococcus multilocularis protoporphyrinogen oxidase 0.0144 0.0301 0.0779
Echinococcus granulosus glutamate NMDA receptor subunit 0.0126 0.0208 0.0425
Schistosoma mansoni amine oxidase 0.0144 0.0301 0.0779
Brugia malayi SWIRM domain containing protein 0.0144 0.0301 0.0779
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0104 0.0097 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0144 0.0301 1
Brugia malayi Carboxylesterase family protein 0.0615 0.271 1
Schistosoma mansoni glutamate receptor NMDA 0.0257 0.0879 0.2991
Brugia malayi hypothetical protein 0.0144 0.0301 0.0779
Trichomonas vaginalis spcc417.12 protein, putative 0.0104 0.0097 0.5
Giardia lamblia Telomerase catalytic subunit 0.0085 0 0.5
Brugia malayi Telomerase reverse transcriptase 0.0226 0.0721 0.2387
Brugia malayi Carboxylesterase family protein 0.0615 0.271 1
Schistosoma mansoni amine oxidase 0.0144 0.0301 0.0779
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0615 0.271 1
Mycobacterium ulcerans monoamine oxidase 0.0144 0.0301 0.0206
Echinococcus granulosus glutamate receptor NMDA 0.0177 0.0473 0.144
Mycobacterium tuberculosis Conserved hypothetical protein 0.0144 0.0301 0.0222
Leishmania major UDP-galactopyranose mutase 0.0144 0.0301 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0144 0.0301 0.0779
Echinococcus multilocularis 0.0144 0.0301 0.0779
Echinococcus multilocularis acetylcholinesterase 0.0615 0.271 1
Onchocerca volvulus 0.0144 0.0301 0.1925
Echinococcus multilocularis acetylcholinesterase 0.0615 0.271 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0144 0.0301 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0144 0.0301 1
Schistosoma mansoni glutamate receptor NMDA 0.0126 0.0208 0.0425
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0779
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0144 0.0301 1
Echinococcus multilocularis glutamate receptor NMDA 0.0177 0.0473 0.144
Echinococcus granulosus acetylcholinesterase 0.0615 0.271 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0144 0.0301 0.0779
Plasmodium falciparum protoporphyrinogen oxidase 0.0144 0.0301 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0144 0.0301 0.0779

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.03 ug ml-1 In vitro antibacterial activity against E. coli EC14 ChEMBL. 8230112
MIC (functional) = 0.03 ug ml-1 In vitro antibacterial activity against Klebsiella X26 ChEMBL. 8230112
MIC (functional) = 0.03 ug ml-1 In vitro antibacterial activity against E. coli EC14 ChEMBL. 8230112
MIC (functional) = 0.06 ug ml-1 In vitro antibacterial activity against Streptococcus pneumoniae PARK ChEMBL. 8230112
MIC (functional) = 0.125 ug ml-1 In vitro antibacterial activity against Haemophilus influenza C.L ChEMBL. 8230112
MIC (functional) = 0.125 ug ml-1 In vitro antibacterial activity against Enterobacter aerogenes C32 ChEMBL. 8230112
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus X1.1 ChEMBL. 8230112
MIC (functional) = 16 ug ml-1 In vitro antibacterial activity against Staphylococcus epidermidis 222 ChEMBL. 8230112
MIC (functional) = 128 ug ml-1 In vitro antibacterial activity against Pseudomonas PS72 ChEMBL. 8230112

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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