Detailed information for compound 111421

Basic information

Technical information
  • TDR Targets ID: 111421
  • Name: 2-(3-aminopropyl)-4-methyl-2,3-dihydropyrido[ 3,2-f][1,4]oxazepine-5-thione
  • MW: 251.348 | Formula: C12H17N3OS
  • H donors: 1 H acceptors: 1 LogP: 0.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC1CN(C)C(=S)c2c(O1)nccc2
  • InChi: 1S/C12H17N3OS/c1-15-8-9(4-2-6-13)16-11-10(12(15)17)5-3-7-14-11/h3,5,7,9H,2,4,6,8,13H2,1H3
  • InChiKey: ITUNNRRXOXDPEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-azanylpropyl)-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione

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
Loa Loa (eye worm) hypothetical protein 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0053 0.3027 0.6057
Onchocerca volvulus Notchless protein homolog 0.0006 0 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0083 0.4997 0.4997
Echinococcus granulosus cathepsin b 0.016 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0083 0.4997 0.4997
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0053 0.3027 0.3027
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0083 0.4997 1
Echinococcus granulosus cathepsin b 0.016 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0083 0.4997 0.4997
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.016 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0083 0.4997 1
Toxoplasma gondii cathepsin B 0.0053 0.3027 0.6057
Echinococcus multilocularis cathepsin b 0.016 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0053 0.3027 0.3027
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0083 0.4997 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0083 0.4997 0.4997
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0083 0.4997 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0083 0.4997 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0083 0.4997 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.016 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.016 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.016 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0083 0.4997 1
Echinococcus granulosus proteasome prosome macropain 0.0083 0.4997 0.4997
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.016 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0053 0.3027 0.6057
Loa Loa (eye worm) cathepsin B 0.0053 0.3027 0.3027
Trypanosoma brucei cysteine peptidase C (CPC) 0.0053 0.3027 0.6057
Echinococcus multilocularis cathepsin b 0.016 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0083 0.4997 0.4997
Plasmodium falciparum proteasome subunit beta type-5 0.0083 0.4997 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0006 0 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.0083 0.4997 0.4997
Giardia lamblia Cathepsin B precursor 0.0053 0.3027 0.6057
Giardia lamblia Cathepsin B precursor 0.0053 0.3027 0.6057
Plasmodium vivax proteasome subunit beta type-5, putative 0.0083 0.4997 1
Mycobacterium ulcerans proteasome PrcB 0.0083 0.4997 1
Giardia lamblia Cathepsin B precursor 0.0053 0.3027 0.6057
Leishmania major proteasome beta 5 subunit, putative 0.0083 0.4997 1

Activities

Activity type Activity value Assay description Source Reference
Survival (functional) = 67 % Histamine induced lethality, at 30-min pretreatment time when 30 mg/kg compound was administered intra peritonially in guinea pigs ChEMBL. 2570152

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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