Detailed information for compound 1372151

Basic information

Technical information
  • TDR Targets ID: 1372151
  • Name: 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrr ol-3-yl]propan-1-one
  • MW: 267.326 | Formula: C16H17N3O
  • H donors: 0 H acceptors: 2 LogP: 2.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)c1cc(n(c1)C)c1nc2c(n1C)cccc2
  • InChi: 1S/C16H17N3O/c1-4-15(20)11-9-14(18(2)10-11)16-17-12-7-5-6-8-13(12)19(16)3/h5-10H,4H2,1-3H3
  • InChiKey: RXGQDXKNNITIOO-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[1-methyl-5-(1-methyl-2-benzimidazolyl)-3-pyrrolyl]propan-1-one
  • 1-[1-Methyl-5-(1-methyl-1H-benzoimidazol-2-yl)-1H-pyrrol-3-yl]-propan-1-one
  • IDI1_033399
  • TimTec1_007745
  • ZINC00441955
  • 1-[1-methyl-5-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]-1-propanone
  • MLS000061789
  • SMR000070261
  • BAS 07310781

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2313 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.2313 0.1208
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1426 0.1635
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.2313 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.5373 0.5406
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.2313 0.2313
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.2313 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.1432 0.1642
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.2313 0.2652
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.1432 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2313 0.1904
Schistosoma mansoni hypothetical protein 0.0041 0.6031 0.6915
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1426 0.1426
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.8722 0.8722
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1432 0.1642
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.8722 1
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1635
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2313 0.2313
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.5373 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.5373 0.5406
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2313 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Loa Loa (eye worm) hypothetical protein 0.0041 0.6031 0.6031
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1426 0.1426
Trypanosoma brucei unspecified product 0.0023 0.2313 0.1904
Echinococcus granulosus dna polymerase kappa 0.0023 0.2313 0.2652
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2313 0.1904
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.2313 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.2313 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1432 0.1642
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.1432 0.1642
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1426 0.1426
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6031 0.6031
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.1432 0.0791
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.2313 0.2652
Echinococcus multilocularis dna polymerase eta 0.0054 0.8722 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.2313 0.2652
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.1432 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.2313 0.2652
Echinococcus granulosus GPCR family 2 0.0019 0.1426 0.1635
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.1432 0.1432
Giardia lamblia DINP protein human, muc B family 0.0023 0.2313 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Leishmania major DNA polymerase eta, putative 0.0054 0.8722 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1432 0.1642
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1426 0.1635
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2313 0.1208
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.1426 0.1635
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.8722 0.8722
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1635
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1635
Echinococcus multilocularis dna polymerase kappa 0.0023 0.2313 0.2652
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2313 0.1208
Brugia malayi Isocitrate dehydrogenase 0.0019 0.1432 0.1432
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.1432 0.0791
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2313 0.1208
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1635
Echinococcus granulosus dna polymerase eta 0.0054 0.8722 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2313 0.1208
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.1432 0.1642
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1426 0.1635
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.2313 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.1432 0.1642
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2313 0.1904
Schistosoma mansoni DNA polymerase eta 0.0054 0.8722 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.1432 0.1432
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2313 0.1904
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1426 0.1635
Leishmania major DNA polymerase kappa, putative 0.0023 0.2313 0.1208
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1426 0.1426
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.8722 1
Onchocerca volvulus 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 8.1995 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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