Detailed information for compound 1396696

Basic information

Technical information
  • TDR Targets ID: 1396696
  • Name: 1-(2-diethylaminoethyl)-N-(furan-2-ylmethyl)b enzimidazol-2-amine hydrochloride
  • MW: 348.87 | Formula: C18H25ClN4O
  • H donors: 1 H acceptors: 1 LogP: 3.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCn1c(NCc2ccco2)nc2c1cccc2)CC.Cl
  • InChi: 1S/C18H24N4O.ClH/c1-3-21(4-2)11-12-22-17-10-6-5-9-16(17)20-18(22)19-14-15-8-7-13-23-15;/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,19,20);1H
  • InChiKey: DDRCHKITPUXUPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-diethylaminoethyl)-N-(2-furylmethyl)benzimidazol-2-amine hydrochloride
  • 1-(2-diethylaminoethyl)-N-(2-furylmethyl)-2-benzimidazolamine hydrochloride
  • diethyl-[2-[2-(2-furfurylamino)benzimidazol-1-yl]ethyl]amine hydrochloride
  • MLS000559150
  • SMR000149466
  • [1-(2-Diethylamino-ethyl)-1H-benzoimidazol-2-yl]-furan-2-ylmethyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0022 0.0112
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0022 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Loa Loa (eye worm) glutaminase 2 0.033 0.1947 0.1915
Onchocerca volvulus 0.0035 0.0182 0.5
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2925 0.2907
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0022 0.0112
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0039 0.0013
Schistosoma mansoni cpg binding protein 0.0035 0.0182 0.0178
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Loa Loa (eye worm) glutaminase 0.033 0.1947 0.1915
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0642 0.3808 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0642 0.3808 0.5
Schistosoma mansoni glutaminase 0.033 0.1947 0.1943
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0642 0.3808 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0414 0.041
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0022 0.0112
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2925 0.2907
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0022 0.0112
Schistosoma mansoni cpg binding protein 0.0037 0.0194 0.0189
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0039 0.0013
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0182 0.0144
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0026 0.0022
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0022 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Echinococcus multilocularis cpg binding protein 0.0037 0.0194 0.0168
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0642 0.3808 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Trichomonas vaginalis glutaminase, putative 0.033 0.1947 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Echinococcus granulosus cpg binding protein 0.0037 0.0194 0.0168
Trichomonas vaginalis helicase, putative 0.0008 0.0022 0.0112
Brugia malayi glutaminase DH11.1 0.033 0.1947 0.1916
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0022 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Brugia malayi CXXC zinc finger family protein 0.0035 0.0182 0.0144
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0022 0.0112
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0642 0.3808 0.5
Schistosoma mansoni hypothetical protein 0.0494 0.2925 0.2922
Schistosoma mansoni cpg binding protein 0.0037 0.0194 0.0189
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0022 0.0112
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0642 0.3808 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3294 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) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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