Detailed information for compound 1271189

Basic information

Technical information
  • TDR Targets ID: 1271189
  • Name: 2-(azepan-1-ylmethyl)-1H-benzimidazole
  • MW: 229.321 | Formula: C14H19N3
  • H donors: 1 H acceptors: 1 LogP: 2.56 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCCN(CC1)Cc1nc2c([nH]1)cccc2
  • InChi: 1S/C14H19N3/c1-2-6-10-17(9-5-1)11-14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,16)
  • InChiKey: QNKCDXXHAYMTFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1-azepanylmethyl)-1H-benzimidazole
  • IDI1_033726
  • SMR000077260
  • MLS000064610
  • TimTec1_008072
  • 2-Azepan-1-ylmethyl-1H-benzoimidazole
  • BAS 07776390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
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
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0 0.5
Trypanosoma brucei protein kinase, putative 0.0051 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0 0.5
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.9833 1 0.5
Mycobacterium ulcerans AcrR family transcriptional regulator 0.9833 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0 0.5
Brugia malayi hypothetical protein 0.0123 0.0073 0.3957
Brugia malayi follicle stimulating hormone receptor 0.0233 0.0186 1
Giardia lamblia Kinase, CMGC MAPK 0.0051 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.007 0.3784
Schistosoma mansoni lipoxygenase 0.0142 0.0093 1
Brugia malayi MH2 domain containing protein 0.012 0.007 0.3784
Loa Loa (eye worm) hypothetical protein 0.0123 0.0073 0.3957
Mycobacterium ulcerans transcriptional regulator 0.9833 1 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.0186 1
Mycobacterium ulcerans TetR family transcriptional regulator 0.9833 1 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0093 1
Onchocerca volvulus Huntingtin homolog 0.0123 0.0073 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0123 0.0073 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0093 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.007 0.3784
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0 0.5
Schistosoma mansoni lipoxygenase 0.01 0.0049 0.5292
Loa Loa (eye worm) hypothetical protein 0.0123 0.0073 0.3957
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.