Detailed information for compound 818949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.466 | Formula: C22H25N5O2
  • H donors: 1 H acceptors: 3 LogP: 1.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C22H25N5O2/c1-17(28)23-15-22-25-24-21-10-11-26(12-13-27(21)22)16-18-6-5-9-20(14-18)29-19-7-3-2-4-8-19/h2-9,14H,10-13,15-16H2,1H3,(H,23,28)
  • InChiKey: VHSLSESXWUYNID-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0454 0.385 0.385
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0046 0.0234 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0046 0.0234 0.0391
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0037 0.0158 0.6787
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0158 0.6787
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0158 0.6787
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0694 0.5977 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0158 0.6787
Brugia malayi SWIRM domain containing protein 0.0046 0.0234 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0158 0.0158
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0694 0.5977 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0046 0.0234 1
Mycobacterium ulcerans oxidoreductase 0.0046 0.0234 0.0234
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0158 0.6787
Echinococcus granulosus lysine specific histone demethylase 1A 0.0046 0.0234 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0158 1
Schistosoma mansoni amine oxidase 0.0046 0.0234 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0046 0.0234 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0652 0.5603 0.5603
Loa Loa (eye worm) hypothetical protein 0.0037 0.0158 0.6787
Echinococcus multilocularis 0.0046 0.0234 1
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.1149 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0037 0.0158 0.6787
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0158 0.6787
Mycobacterium ulcerans dehydrogenase 0.0046 0.0234 0.0234
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0694 0.5977 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0158 0.0158
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0158 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0158 1
Leishmania major UDP-galactopyranose mutase 0.0046 0.0234 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0046 0.0234 0.0234
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0158 0.0158
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0046 0.0234 1
Plasmodium vivax hypothetical protein, conserved 0.0046 0.0234 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0158 0.0158
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0158 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0046 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0234 1
Toxoplasma gondii histone lysine-specific demethylase 0.0046 0.0234 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0454 0.385 0.385
Brugia malayi beta-lactamase family protein 0.0037 0.0158 0.6787
Mycobacterium ulcerans monoamine oxidase 0.0046 0.0234 0.0234
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0158 0.0265
Loa Loa (eye worm) hypothetical protein 0.0037 0.0158 0.6787
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0046 0.0234 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0234 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0234 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0158 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0158 0.0158
Trypanosoma cruzi UDP-galactopyranose mutase 0.0046 0.0234 0.0391
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0158 0.0158
Mycobacterium ulcerans beta-lactamase 0.0037 0.0158 0.0158
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.1946 0.1946
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0158 0.0265
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0046 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0234 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0454 0.385 0.3751
Brugia malayi beta-lactamase 0.0037 0.0158 0.6787
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0652 0.5603 0.5603
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0046 0.0234 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0046 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0158 0.6787
Onchocerca volvulus 0.0046 0.0234 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0158 0.6787
Treponema pallidum penicillin-binding protein (pbp-3) 0.0454 0.385 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0158 0.0158
Leishmania major hypothetical protein, conserved 0.0037 0.0158 0.6787
Echinococcus multilocularis protoporphyrinogen oxidase 0.0046 0.0234 1
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.1149 1 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0046 0.0234 1
Plasmodium vivax hypothetical protein, conserved 0.0046 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0158 0.6787
Brugia malayi hypothetical protein 0.0046 0.0234 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0046 0.0234 0.0234
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0606 0.5197 0.5197
Treponema pallidum hypothetical protein 0.0454 0.385 1
Brugia malayi beta-lactamase family protein 0.0037 0.0158 0.6787
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0694 0.5977 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0158 0.0158
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0158 0.6787
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0046 0.0234 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0046 0.0234 0.0234
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0046 0.0234 0.0076
Mycobacterium ulcerans lipase LipD 0.0037 0.0158 0.0158
Echinococcus granulosus lysine specific histone demethylase 1A 0.0046 0.0234 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0046 0.0234 0.5
Toxoplasma gondii ABC1 family protein 0.0037 0.0158 0.6787
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0158 0.0158
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0158 0.0158
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0158 0.6787
Schistosoma mansoni amine oxidase 0.0046 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0234 1
Trichomonas vaginalis esterase, putative 0.0037 0.0158 1

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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