Detailed information for compound 1382791

Basic information

Technical information
  • TDR Targets ID: 1382791
  • Name: 5-amino-1-benzyl-4-(1,3-dimethylbenzimidazol- 2-ylidene)-2H-pyrrol-1-ium-3-one chloride
  • MW: 368.86 | Formula: C20H21ClN4O
  • H donors: 1 H acceptors: 1 LogP: 3.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1c(C2=C(N)N(CC2=O)Cc2ccccc2)n(c2c1cccc2)C.[Cl-]
  • InChi: 1S/C20H20N4O.ClH/c1-22-15-10-6-7-11-16(15)23(2)20(22)18-17(25)13-24(19(18)21)12-14-8-4-3-5-9-14;/h3-11,21H,12-13H2,1-2H3;1H
  • InChiKey: UCDZVTSQYGGHEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-amino-1-benzyl-4-(1,3-dimethyl-2-benzimidazolylidene)-2H-pyrrol-1-ium-3-one chloride
  • 5-amino-1-benzyl-4-(1,3-dimethylbenzimidazol-2-ylidene)-1-pyrrolin-1-ium-3-one chloride
  • 5-amino-4-(1,3-dimethylbenzimidazol-2-ylidene)-1-(phenylmethyl)-2H-pyrrol-1-ium-3-one chloride
  • T5316503
  • MLS001033521
  • SMR000385614

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
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
Entamoeba histolytica protein kinase, putative 0.0058 0.4637 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0016 0.0685 0.1143
Toxoplasma gondii exonuclease III APE 0.0023 0.1274 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4902 0.8185
Echinococcus granulosus tyrosine protein kinase Lyn 0.0073 0.599 1
Onchocerca volvulus 0.0009 0.0017 0.5
Brugia malayi protein-tyrosine kinase 0.0066 0.5322 0.5314
Echinococcus granulosus tyrosine protein kinase Src42A 0.0073 0.599 1
Echinococcus multilocularis NCK adaptor protein 0.0014 0.0493 0.0796
Echinococcus multilocularis tyrosine protein kinase HCK 0.0058 0.4637 0.7735
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4902 0.8185
Echinococcus multilocularis growth factor receptor bound protein 2 0.0014 0.0493 0.0796
Schistosoma mansoni ap endonuclease 0.0023 0.1274 0.2128
Echinococcus granulosus tyrosine protein kinase Blk 0.0066 0.5322 0.8882
Schistosoma mansoni growth factor receptor-bound protein 0.0014 0.0493 0.0822
Brugia malayi Variant SH3 domain containing protein 0.0014 0.0493 0.0476
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.1274 0.2721
Loa Loa (eye worm) TK protein kinase 0.0066 0.5322 0.5314
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0073 0.599 1
Schistosoma mansoni tyrosine kinase 0.0009 0.0017 0.0028
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.1274 0.5
Onchocerca volvulus 0.0009 0.0017 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.1274 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4902 0.8185
Schistosoma mansoni tyrosine kinase 0.0073 0.599 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.1274 0.2105
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.4902 0.4894
Schistosoma mansoni growth factor receptor-bound protein 0.0014 0.0493 0.0822
Echinococcus granulosus tyrosine protein kinase Src42A 0.0064 0.513 0.856
Onchocerca volvulus 0.0009 0.0017 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1274 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.1274 0.5
Echinococcus granulosus tyrosine protein kinase HCK 0.0058 0.4637 0.7735
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1274 0.5
Loa Loa (eye worm) TK protein kinase 0.0058 0.4637 0.4628
Schistosoma mansoni tyrosine kinase 0.0073 0.599 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0073 0.599 1
Loa Loa (eye worm) TAR-binding protein 0.0061 0.4902 0.4894
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1274 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.1274 0.1259
Echinococcus multilocularis tyrosine protein kinase Abl 0.0016 0.0685 0.1118
Schistosoma mansoni tyrosine kinase 0.0016 0.0685 0.1143
Echinococcus granulosus tyrosine protein kinase Fyn 0.0073 0.599 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0073 0.599 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0016 0.0685 0.1118
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.1274 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0073 0.599 1
Echinococcus multilocularis c src tyrosine kinase 0.0016 0.0685 0.1118
Echinococcus multilocularis tar DNA binding protein 0.0061 0.4902 0.8179
Echinococcus granulosus c src tyrosine kinase 0.0016 0.0685 0.1118
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0016 0.0685 0.1118
Loa Loa (eye worm) SRC-1 0.0073 0.599 0.5983
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0064 0.513 0.856
Schistosoma mansoni tyrosine kinase 0.0016 0.0685 0.1143
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0066 0.5322 0.8882
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0014 0.0493 0.0476
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.1274 0.2128
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.1274 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0066 0.5322 0.8882
Brugia malayi Sex muscle abnormal protein 5 0.0014 0.0493 0.0476
Echinococcus granulosus tar DNA binding protein 0.0061 0.4902 0.8179
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0073 0.599 1
Schistosoma mansoni adapter molecule crk 0.0014 0.0493 0.0822
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1274 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0073 0.599 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0073 0.599 1
Onchocerca volvulus 0.0009 0.0017 0.5
Echinococcus granulosus tyrosine kinase 0.0066 0.5322 0.8882
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.1274 0.5
Onchocerca volvulus 0.0009 0.0017 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0073 0.599 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.1274 0.1259
Schistosoma mansoni tyrosine kinase 0.0009 0.0017 0.0028
Brugia malayi Tyrosine-protein kinase abl-1 0.0016 0.0685 0.0669
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1274 0.5
Brugia malayi Variant SH3 domain containing protein 0.0014 0.0493 0.0476
Loa Loa (eye worm) RNA binding protein 0.0061 0.4902 0.4894
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0073 0.599 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0066 0.5322 0.8882
Echinococcus multilocularis tyrosine protein kinase Blk 0.0066 0.5322 0.8882
Brugia malayi RNA binding protein 0.0061 0.4902 0.4894
Echinococcus granulosus tyrosine protein kinase Fyn 0.0073 0.599 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4902 0.8185
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0014 0.0493 0.0822
Brugia malayi TAR-binding protein 0.0061 0.4902 0.4894
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0014 0.0493 0.0476
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0073 0.599 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0073 0.599 1
Echinococcus granulosus NCK adaptor protein 0.0014 0.0493 0.0796
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.1274 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.4902 0.4894
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4902 0.8185
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.1274 0.2105
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0073 0.599 1
Schistosoma mansoni nck2/grb4 0.0014 0.0493 0.0822
Echinococcus granulosus tyrosine protein kinase Fyn 0.0073 0.599 1
Onchocerca volvulus 0.0009 0.0017 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.1274 0.5
Echinococcus granulosus growth factor receptor bound protein 2 0.0014 0.0493 0.0796
Brugia malayi SRC-1 0.0073 0.599 0.5983
Loa Loa (eye worm) hypothetical protein 0.0014 0.0493 0.0476

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Homo sapiens 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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