Detailed information for compound 1408205

Basic information

Technical information
  • TDR Targets ID: 1408205
  • Name: 1,3-diethyl-5-nitrobenzimidazol-2-one
  • MW: 235.239 | Formula: C11H13N3O3
  • H donors: 0 H acceptors: 3 LogP: 1.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(=O)n(c2c1cc(cc2)[N+](=O)[O-])CC
  • InChi: 1S/C11H13N3O3/c1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15/h5-7H,3-4H2,1-2H3
  • InChiKey: LHKZIUFTPWMHKX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1,3-diethyl-5-nitro-benzimidazol-2-one
  • 1,3-diethyl-5-nitro-2-benzimidazolone
  • Oprea1_387436
  • MLS000577133
  • 1,3-diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one
  • A2394/0101374
  • SMR000197242
  • ZINC00087290
  • EU-0085974

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis tubulin alpha 0.0885 0.2746 0.2746
Echinococcus multilocularis Tubulin alpha 1 chain 0.1222 0.3813 0.3813
Trichomonas vaginalis tubulin alpha chain, putative 0.1592 0.4985 1
Trypanosoma brucei epsilon tubulin 0.0885 0.2746 0.551
Echinococcus multilocularis tubulin, beta 4A class IVa 0.1592 0.4985 0.4985
Toxoplasma gondii beta tubulin 0.1592 0.4985 1
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Echinococcus multilocularis tubulin alpha chain 0.1222 0.3813 0.3813
Loa Loa (eye worm) tubulin alpha chain 0.1222 0.3813 0.7649
Plasmodium vivax tubulin epsilon chain, putative 0.0912 0.2829 0.5676
Schistosoma mansoni tubulin subunit alpha 0.1222 0.3813 0.6017
Loa Loa (eye worm) alpha-tubulin 0.1222 0.3813 0.7649
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Trypanosoma brucei epsilon tubulin 0.0912 0.2829 0.5676
Schistosoma mansoni hypothetical protein 0.0848 0.2629 0.4149
Loa Loa (eye worm) BEN-1 protein 0.1592 0.4985 1
Brugia malayi tubulin alpha-2 chain 0.1222 0.3813 0.7649
Trypanosoma brucei tubulin gamma chain 0.0912 0.2831 0.5679
Echinococcus granulosus neuropeptide receptor A26 0.0903 0.2801 0.442
Leishmania major beta tubulin 0.1592 0.4985 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.1592 0.4985 1
Leishmania major epsilon tubulin, putative 0.0912 0.2829 0.5676
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Brugia malayi beta-tubulin, identical 0.1592 0.4985 1
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Trypanosoma brucei beta tubulin 0.1592 0.4985 1
Schistosoma mansoni alpha tubulin 0.1222 0.3813 0.6017
Echinococcus granulosus beta tubulin 0.1592 0.4985 0.7866
Leishmania major beta tubulin 0.1592 0.4985 1
Schistosoma mansoni tubulin subunit beta 0.1592 0.4985 0.7866
Echinococcus granulosus tumor protein p63 0.0994 0.3089 0.4875
Echinococcus multilocularis neuropeptide s receptor 0.0903 0.2801 0.2801
Echinococcus granulosus microtubule associated protein 2 0.2019 0.6337 1
Schistosoma mansoni alpha tubulin 0.1222 0.3813 0.6017
Echinococcus granulosus neuropeptide s receptor 0.0903 0.2801 0.442
Leishmania major beta tubulin 0.1592 0.4985 1
Leishmania major beta tubulin 0.1592 0.4985 1
Brugia malayi Tubulin gamma chain 0.0912 0.2831 0.5679
Trichomonas vaginalis tubulin epsilon chain, putative 0.1222 0.3813 0.7649
Echinococcus multilocularis tubulin gamma 1 chain 0.0912 0.2831 0.2831
Entamoeba histolytica tubulin alpha-1 chain 0.1222 0.3813 0.7649
Loa Loa (eye worm) tubulin alpha 2 0.0824 0.2551 0.5118
Loa Loa (eye worm) tubulin beta-4 chain 0.1592 0.4985 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1592 0.4985 0.4985
Trypanosoma brucei alpha tubulin 0.1222 0.3813 0.7649
Loa Loa (eye worm) beta-tubulin 0.1592 0.4985 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1592 0.4985 0.4985
Echinococcus multilocularis Tubulin alpha 1 chain 0.1222 0.3813 0.3813
Loa Loa (eye worm) tubulin alpha chain 0.1222 0.3813 0.7649
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Giardia lamblia Gamma tubulin 0.0912 0.2831 0.5679
Echinococcus multilocularis Tubulin beta 2C chain 0.1592 0.4985 0.4985
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Leishmania major beta tubulin 0.1592 0.4985 1
Trichomonas vaginalis tubulin beta chain, putative 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin gamma 1 chain 0.0912 0.2831 0.4467
Brugia malayi Tubulin alpha-2 chain 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin alpha chain 0.1222 0.3813 0.6017
Echinococcus granulosus tubulin alpha 3 chain 0.1222 0.3813 0.6017
Leishmania major beta tubulin 0.1592 0.4985 1
Loa Loa (eye worm) alpha-tubulin 0.1222 0.3813 0.7649
Trypanosoma cruzi alpha tubulin, putative 0.1222 0.3813 0.7649
Schistosoma mansoni alpha tubulin 0.1222 0.3813 0.6017
Trichomonas vaginalis tubulin beta chain, putative 0.1592 0.4985 1
Trypanosoma brucei alpha tubulin 0.1222 0.3813 0.7649
Entamoeba histolytica tubulin family protein 0.1592 0.4985 1
Trichomonas vaginalis tubulin beta chain, putative 0.1222 0.3813 0.7649
Echinococcus granulosus Tubulin alpha 1 chain 0.1222 0.3813 0.6017
Echinococcus granulosus tubulin alpha 0.0885 0.2746 0.4334
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin subunit beta 0.1592 0.4985 0.7866
Echinococcus multilocularis tubulin alpha 1C chain 0.1222 0.3813 0.3813
Plasmodium falciparum alpha tubulin 2 0.1222 0.3813 0.7649
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Leishmania major beta tubulin 0.1592 0.4985 1
Plasmodium vivax tubulin beta chain, putative 0.1592 0.4985 1
Toxoplasma gondii beta-tubulin, putative 0.1592 0.4985 1
Leishmania major beta tubulin 0.1592 0.4985 1
Echinococcus granulosus Tubulin beta 2C chain 0.1592 0.4985 0.7866
Echinococcus granulosus tubulin beta 1 chain 0.1592 0.4985 0.7866
Loa Loa (eye worm) tubulin beta chain 0.1592 0.4985 1
Echinococcus granulosus beta tubulin 0.1592 0.4985 0.7866
Leishmania major beta tubulin 0.1592 0.4985 1
Echinococcus multilocularis tubulin epsilon chain 0.0912 0.2829 0.2829
Giardia lamblia Alpha-tubulin 0.1222 0.3813 0.7649
Trichomonas vaginalis tubulin gamma chain, putative 0.1592 0.4985 1
Trypanosoma brucei beta tubulin 0.1592 0.4985 1
Brugia malayi Tubulin beta-1 chain 0.1592 0.4985 1
Leishmania major beta tubulin 0.1592 0.4985 1
Plasmodium vivax tubulin gamma chain, putative 0.0912 0.2831 0.5679
Leishmania major beta tubulin 0.1592 0.4985 1
Trypanosoma brucei epsilon tubulin 0.0912 0.2829 0.5676
Brugia malayi alpha-tubulin 0.1222 0.3813 0.7649
Echinococcus multilocularis tubulin beta 1 chain 0.1592 0.4985 0.4985
Brugia malayi Tubulin alpha chain 0.1222 0.3813 0.7649
Giardia lamblia Beta tubulin 0.1592 0.4985 1
Loa Loa (eye worm) hypothetical protein 0.1222 0.3813 0.7649
Leishmania major gamma-tubulin 0.0912 0.2831 0.5679
Schistosoma mansoni tubulin subunit gamma 0.0912 0.2831 0.4467
Echinococcus multilocularis tubulin alpha chain 0.1222 0.3813 0.3813
Schistosoma mansoni hypothetical protein 0.0848 0.2629 0.4149
Trypanosoma cruzi beta tubulin, putative 0.1592 0.4985 1
Echinococcus multilocularis tubulin alpha 3 chain 0.1222 0.3813 0.3813
Toxoplasma gondii alpha tubulin TUBA1 0.1222 0.3813 0.7649
Trypanosoma brucei alpha tubulin 0.1222 0.3813 0.7649
Plasmodium vivax tubulin alpha chain, putative 0.1222 0.3813 0.7649
Trichomonas vaginalis tubulin, putative 0.1592 0.4985 1
Echinococcus granulosus Tubulin beta 2C chain 0.1592 0.4985 0.7866
Leishmania major beta tubulin 0.1592 0.4985 1
Loa Loa (eye worm) tubulin beta-2A chain 0.1592 0.4985 1
Plasmodium falciparum alpha tubulin 1 0.1222 0.3813 0.7649
Trichomonas vaginalis tubulin beta chain, putative 0.1222 0.3813 0.7649
Loa Loa (eye worm) tubulin alpha 2 0.0824 0.2551 0.5118
Trichomonas vaginalis tubulin gamma chain, putative 0.0912 0.2829 0.5676
Echinococcus granulosus Tubulin beta 2C chain 0.1592 0.4985 0.7866
Schistosoma mansoni tubulin subunit alpha 0.1222 0.3813 0.6017
Echinococcus granulosus alpha tubulin 0.1222 0.3813 0.6017
Echinococcus multilocularis tubulin subunit TubB 0.1222 0.3813 0.3813
Leishmania major beta tubulin 0.1592 0.4985 1
Echinococcus multilocularis tubulin alpha 3 chain 0.1222 0.3813 0.3813
Echinococcus multilocularis tubulin alpha chain 0.1222 0.3813 0.3813
Entamoeba histolytica tubulin gamma chain 0.0912 0.2831 0.5679
Loa Loa (eye worm) tubulin beta-1 chain 0.1592 0.4985 1
Echinococcus multilocularis tubulin alpha 1C chain 0.1222 0.3813 0.3813
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Echinococcus granulosus Tubulin alpha 1 chain 0.1222 0.3813 0.6017
Leishmania major beta tubulin 0.1592 0.4985 1
Toxoplasma gondii alpha-tubulin I, putative 0.1222 0.3813 0.7649
Schistosoma mansoni tubulin subunit beta 0.1592 0.4985 0.7866
Leishmania major beta tubulin 0.1592 0.4985 1
Schistosoma mansoni microtubule-associated protein tau 0.2019 0.6337 1
Toxoplasma gondii beta-1 tubulin, putative 0.1592 0.4985 1
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin alpha 1C chain 0.1222 0.3813 0.6017
Trichomonas vaginalis tubulin alpha chain, putative 0.0885 0.2746 0.551
Trichomonas vaginalis tubulin epsilon chain, putative 0.1222 0.3813 0.7649
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0824 0.2551 0.5118
Giardia lamblia Beta tubulin 0.1592 0.4985 1
Trypanosoma brucei beta tubulin 0.1592 0.4985 1
Schistosoma mansoni tubulin subunit alpha 0.1222 0.3813 0.6017
Entamoeba histolytica tubulin family protein 0.1592 0.4985 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.1592 0.4985 1
Loa Loa (eye worm) BEN-1 protein 0.1592 0.4985 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0824 0.2551 0.5118
Echinococcus multilocularis Tubulin beta 2C chain 0.1592 0.4985 0.4985
Echinococcus granulosus Tubulin beta 2C chain 0.1592 0.4985 0.7866
Giardia lamblia Beta tubulin 0.1592 0.4985 1
Plasmodium vivax tubulin alpha chain, putative 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin beta 4A class IVa 0.1592 0.4985 0.7866
Loa Loa (eye worm) hypothetical protein 0.0824 0.2551 0.5118
Echinococcus multilocularis beta tubulin 0.1592 0.4985 0.4985
Loa Loa (eye worm) tubulin gamma chain 0.0912 0.2831 0.5679
Trichomonas vaginalis tubulin beta chain, putative 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin alpha chain 0.1222 0.3813 0.6017
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.1222 0.3813 0.7649
Brugia malayi tubulin alpha chain - mouse 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin alpha chain 0.1222 0.3813 0.6017
Echinococcus multilocularis tubulin subunit beta 0.1592 0.4985 0.4985
Trichomonas vaginalis tubulin gamma chain, putative 0.0912 0.2831 0.5679
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Schistosoma mansoni tubulin subunit epsilon 0.0912 0.2829 0.4465
Leishmania major beta tubulin 0.1592 0.4985 1
Schistosoma mansoni tubulin subunit beta 0.1592 0.4985 0.7866
Echinococcus multilocularis Tubulin beta 2C chain 0.1592 0.4985 0.4985
Plasmodium falciparum tubulin gamma chain 0.0912 0.2831 0.5679
Brugia malayi Tubulin alpha-2 chain 0.1222 0.3813 0.7649
Loa Loa (eye worm) tubulin alpha-2 chain 0.1222 0.3813 0.7649
Plasmodium falciparum tubulin epsilon chain, putative 0.0912 0.2829 0.5676
Plasmodium falciparum tubulin beta chain 0.1592 0.4985 1
Echinococcus multilocularis beta tubulin 0.1592 0.4985 0.4985
Echinococcus multilocularis tubulin alpha chain 0.1222 0.3813 0.3813
Echinococcus granulosus Tubulin alpha 1 chain 0.1222 0.3813 0.6017
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0885 0.2746 0.551
Echinococcus granulosus tubulin alpha chain 0.1222 0.3813 0.6017
Echinococcus granulosus tubulin alpha 3 chain 0.1222 0.3813 0.6017
Schistosoma mansoni tubulin subunit beta 0.1592 0.4985 0.7866
Trichomonas vaginalis tubulin beta chain, putative 0.1222 0.3813 0.7649
Trichomonas vaginalis tubulin beta chain, putative 0.1222 0.3813 0.7649
Trypanosoma cruzi tubulin gamma chain 0.0912 0.2831 0.5679
Leishmania major beta tubulin 0.1592 0.4985 1
Echinococcus multilocularis microtubule associated protein 2 0.2019 0.6337 0.6337
Trypanosoma brucei alpha tubulin 0.1222 0.3813 0.7649
Echinococcus granulosus peroxisome assembly protein 26 0.1222 0.3813 0.6017
Echinococcus granulosus tubulin alpha chain 0.1222 0.3813 0.6017
Echinococcus multilocularis hypothetical protein 0.1222 0.3813 0.3813
Echinococcus multilocularis neuropeptide receptor A26 0.0903 0.2801 0.2801
Schistosoma mansoni tubulin subunit beta 0.1592 0.4985 0.7866
Trypanosoma brucei beta tubulin 0.1592 0.4985 1
Trypanosoma cruzi epsilon tubulin, putative 0.0912 0.2829 0.5676
Leishmania major beta tubulin 0.1592 0.4985 1
Giardia lamblia Alpha-tubulin 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin subunit TubB 0.1222 0.3813 0.6017
Echinococcus multilocularis peroxisome assembly protein 26 0.1222 0.3813 0.3813
Echinococcus multilocularis Tubulin alpha 1 chain 0.1222 0.3813 0.3813
Leishmania major alpha tubulin 0.1222 0.3813 0.7649
Echinococcus granulosus tubulin alpha 1C chain 0.1222 0.3813 0.6017
Echinococcus multilocularis tubulin alpha chain 0.1222 0.3813 0.3813
Echinococcus granulosus tubulin epsilon chain 0.0912 0.2829 0.4465
Echinococcus multilocularis tumor protein p63 0.0994 0.3089 0.3089
Entamoeba histolytica tubulin alpha chain, putative 0.1222 0.3813 0.7649
Echinococcus multilocularis geminin 0.0848 0.2629 0.2629
Trypanosoma brucei beta tubulin 0.0885 0.2746 0.551
Schistosoma mansoni tubulin subunit beta 0.1592 0.4985 0.7866
Echinococcus granulosus geminin 0.0848 0.2629 0.4149
Trypanosoma cruzi epsilon tubulin, putative 0.0912 0.2829 0.5676
Echinococcus granulosus Tubulin beta 2C chain 0.1592 0.4985 0.7866

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 8.912509381 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.5221 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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 (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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