Detailed information for compound 1773499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.56 | Formula: C22H37N5O5
  • H donors: 2 H acceptors: 3 LogP: 4.95 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCOCc1cn([C@H]2C[C@@H]([C@H](O2)CN=[N+]=[N-])O)c(=O)[nH]c1=O
  • InChi: 1S/C22H37N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-31-16-17-15-27(22(30)25-21(17)29)20-13-18(28)19(32-20)14-24-26-23/h15,18-20,28H,2-14,16H2,1H3,(H,25,29,30)/t18-,19+,20+/m0/s1
  • InChiKey: JNNIQGFBEDOYAM-XUVXKRRUSA-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
Echinococcus multilocularis Glycosyl transferase, family 35 0.0105 0.5274 1
Echinococcus granulosus Glycosyl transferase family 35 0.0105 0.5274 1
Schistosoma mansoni glycogen phosphorylase 0.0045 0.2081 0.3945
Trichomonas vaginalis glycogen phosphorylase, putative 0.0105 0.5274 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0105 0.5274 1
Echinococcus granulosus glycogen phosphorylase 0.0105 0.5274 1
Chlamydia trachomatis glycogen phosphorylase 0.0105 0.5274 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0016 0.0493 0.5
Brugia malayi Myb-like DNA-binding domain containing protein 0.0187 0.9706 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0105 0.5274 0.1907
Schistosoma mansoni glycogen phosphorylase 0.0105 0.5274 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0016 0.0493 0.0936
Trypanosoma cruzi UDP-galactopyranose mutase 0.0016 0.0493 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0105 0.5274 1
Schistosoma mansoni amine oxidase 0.0016 0.0493 0.0936
Loa Loa (eye worm) hypothetical protein 0.0078 0.3809 0.3809
Leishmania major UDP-galactopyranose mutase 0.0016 0.0493 0.5
Schistosoma mansoni glycogen phosphorylase 0.0105 0.5274 1
Toxoplasma gondii histone lysine-specific demethylase 0.0016 0.0493 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0045 0.2081 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0493 0.0493
Schistosoma mansoni amine oxidase 0.0016 0.0493 0.0936
Brugia malayi amine oxidase, flavin-containing family protein 0.0022 0.0845 0.0871
Echinococcus granulosus lysine specific histone demethylase 1A 0.0078 0.3809 0.7222
Loa Loa (eye worm) hypothetical protein 0.0187 0.9706 0.9706
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0016 0.0493 0.5
Echinococcus granulosus glycogen phosphorylase 0.0105 0.5274 1
Brugia malayi carbohydrate phosphorylase 0.0105 0.5274 0.5434
Loa Loa (eye worm) hypothetical protein 0.0078 0.3809 0.3809
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0016 0.0493 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0493 0.0493
Echinococcus granulosus lysine specific histone demethylase 1A 0.0016 0.0493 0.0936
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0078 0.3809 0.7222
Echinococcus multilocularis 0.0016 0.0493 0.0936
Giardia lamblia Glycogen phosphorylase 0.0105 0.5274 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0845 0.0845
Onchocerca volvulus CoRest homolog 0.0193 1 1
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0493 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.4161 0.4161
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0078 0.3809 0.7222
Brugia malayi hypothetical protein 0.0016 0.0493 0.0508
Entamoeba histolytica glycogen phosphorylase, putative 0.0105 0.5274 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0105 0.5274 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0016 0.0493 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0016 0.0493 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0016 0.0493 0.5
Brugia malayi SWIRM domain containing protein 0.0084 0.4161 0.4287
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0045 0.2081 1
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0493 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0016 0.0493 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0016 0.0493 0.0936
Loa Loa (eye worm) glycogen phosphorylase 0.0105 0.5274 0.5274
Echinococcus multilocularis glycogen phosphorylase 0.0105 0.5274 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0016 0.0493 0.5

Activities

Activity type Activity value Assay description Source Reference
CD50 (ADMET) = 18 ug ml-1 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay ChEMBL. 23891229
GI (functional) = 75 % Bacteriostatic activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 5 ug/mL relative to control ChEMBL. 23891229
GI (functional) = 99 % Bacteriostatic activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 10 ug/mL relative to control ChEMBL. 23891229
GI (functional) = 100 % Bacteriostatic activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 20 ug/mL relative to control ChEMBL. 23891229
GI (functional) = 100 % Bacteriostatic activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 100 ug/mL relative to control ChEMBL. 23891229
GI (functional) = 100 % Bacteriostatic activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 50 ug/mL relative to control ChEMBL. 23891229
MIC99 (functional) = 10 ug ml-1 Bacteriostatic activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition ChEMBL. 23891229

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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