Detailed information for compound 1312433

Basic information

Technical information
  • TDR Targets ID: 1312433
  • Name: 2-propan-2-yl-1-prop-2-enylbenzimidazole hydr ochloride
  • MW: 236.74 | Formula: C13H17ClN2
  • H donors: 0 H acceptors: 1 LogP: 4.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(nc2c1cccc2)C(C)C.Cl
  • InChi: 1S/C13H16N2.ClH/c1-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)3;/h4-8,10H,1,9H2,2-3H3;1H
  • InChiKey: WQMWMXPYZZUMJD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-allyl-2-isopropyl-benzimidazole hydrochloride
  • 1-allyl-2-isopropylbenzimidazole hydrochloride
  • 2-propan-2-yl-1-prop-2-enyl-benzimidazole hydrochloride
  • MLS000719266
  • SMR000291534

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum conserved hypothetical protein 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense apurinic/apyrimidinic 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum exodeoxyribonuclease (exoA) 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
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
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0488 0.0488
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3976 0.3976
Trichomonas vaginalis tubulin gamma chain, putative 0.0062 1 1
Plasmodium vivax tubulin beta chain, putative 0.0062 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0062 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.1936 1
Brugia malayi beta-tubulin, identical 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.3976 0.3976
Trichomonas vaginalis tubulin beta chain, putative 0.0062 1 1
Giardia lamblia Beta tubulin 0.0062 1 1
Echinococcus multilocularis lamin 0.0033 0.3976 0.3976
Echinococcus multilocularis musashi 0.0033 0.3976 0.3976
Onchocerca volvulus 0.0033 0.3976 0.5
Leishmania major beta tubulin 0.0062 1 1
Echinococcus granulosus beta tubulin 0.0062 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Schistosoma mansoni tubulin subunit beta 0.0062 1 1
Trypanosoma brucei beta tubulin 0.0062 1 1
Trypanosoma brucei beta tubulin 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Giardia lamblia Beta tubulin 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Trypanosoma brucei beta tubulin 0.0062 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.1936 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0062 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0062 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0846 0.0846
Plasmodium falciparum tubulin beta chain 0.0062 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.1936 1
Loa Loa (eye worm) beta-tubulin 0.0062 1 1
Toxoplasma gondii beta-tubulin, putative 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0488 0.0488
Schistosoma mansoni ap endonuclease 0.0023 0.1936 0.1936
Loa Loa (eye worm) BEN-1 protein 0.0062 1 1
Schistosoma mansoni tubulin subunit beta 0.0062 1 1
Trypanosoma cruzi beta tubulin, putative 0.0062 1 1
Echinococcus granulosus lamin dm0 0.0033 0.3976 0.3976
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1936 0.1936
Echinococcus multilocularis Tubulin beta 2C chain 0.0062 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.1936 0.1936
Leishmania major beta tubulin 0.0062 1 1
Onchocerca volvulus 0.0033 0.3976 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.3853 0.3853
Loa Loa (eye worm) hypothetical protein 0.0016 0.0488 0.0488
Echinococcus granulosus Tubulin beta 2C chain 0.0062 1 1
Loa Loa (eye worm) tubulin beta chain 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Echinococcus granulosus intermediate filament protein 0.0033 0.3976 0.3976
Echinococcus multilocularis Tubulin beta 2C chain 0.0062 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1936 0.1936
Schistosoma mansoni tubulin subunit beta 0.0062 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.3976 0.3976
Trichomonas vaginalis tubulin, putative 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0846 0.0846
Leishmania major beta tubulin 0.0062 1 1
Echinococcus granulosus lamin 0.0033 0.3976 0.3976
Mycobacterium leprae cell division protein FtsZ 0.0013 0 0.5
Echinococcus granulosus beta tubulin 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.1936 0.1936
Schistosoma mansoni tubulin subunit beta 0.0062 1 1
Entamoeba histolytica tubulin family protein 0.0062 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.1936 0.1936
Loa Loa (eye worm) hypothetical protein 0.0015 0.0365 0.0365
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.1936 0.1936
Echinococcus granulosus tubulin subunit beta 0.0062 1 1
Toxoplasma gondii exonuclease III APE 0.0023 0.1936 0.1936
Loa Loa (eye worm) tubulin beta-2A chain 0.0062 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.1936 0.1936
Toxoplasma gondii beta tubulin 0.0062 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3976 0.3976
Trichomonas vaginalis tubulin epsilon chain, putative 0.0062 1 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.3976 0.3976
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.1936 0.1936
Loa Loa (eye worm) tubulin beta-4 chain 0.0062 1 1
Schistosoma mansoni tubulin subunit beta 0.0062 1 1
Giardia lamblia Beta tubulin 0.0062 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.1936 0.1936
Loa Loa (eye worm) tubulin beta-1 chain 0.0062 1 1
Echinococcus multilocularis beta tubulin 0.0062 1 1
Echinococcus multilocularis tubulin subunit beta 0.0062 1 1
Schistosoma mansoni tubulin subunit beta 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0365 0.0365
Loa Loa (eye worm) BEN-1 protein 0.0062 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0062 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.1936 0.1936
Leishmania major beta tubulin 0.0062 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3976 0.3976
Brugia malayi intermediate filament protein 0.0033 0.3976 0.3976
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.1936 0.1936
Echinococcus granulosus tubulin beta 4A class IVa 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Trypanosoma brucei beta tubulin 0.0062 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1936 0.1936
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.1936 0.1936
Echinococcus granulosus Tubulin beta 2C chain 0.0062 1 1
Echinococcus multilocularis beta tubulin 0.0062 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1936 1
Schistosoma mansoni lamin 0.0033 0.3976 0.3976
Leishmania major beta tubulin 0.0062 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0062 1 1
Entamoeba histolytica tubulin family protein 0.0062 1 1
Schistosoma mansoni lamin 0.0033 0.3976 0.3976
Echinococcus multilocularis Tubulin beta 2C chain 0.0062 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Leishmania major beta tubulin 0.0062 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0062 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.1936 0.1936
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1936 0.1936
Echinococcus multilocularis Tubulin beta 2C chain 0.0062 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0045 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference

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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