Detailed information for compound 1471836

Basic information

Technical information
  • TDR Targets ID: 1471836
  • Name: 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1 -(1,2,5-trimethylpyrrol-3-yl)ethanone
  • MW: 313.417 | Formula: C17H19N3OS
  • H donors: 1 H acceptors: 2 LogP: 3.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)c1cc(n(c1C)C)C
  • InChi: 1S/C17H19N3OS/c1-10-5-6-14-15(7-10)19-17(18-14)22-9-16(21)13-8-11(2)20(4)12(13)3/h5-8H,9H2,1-4H3,(H,18,19)
  • InChiKey: NRCLMCPBPJZHNZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(6-methyl-1H-benzimidazol-2-yl)thio]-1-(1,2,5-trimethyl-3-pyrrolyl)ethanone
  • 2-[(6-methyl-1H-benzimidazol-2-yl)thio]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
  • ZINC04485864
  • SMR000153187
  • MLS000566029
  • T5257161

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA binding protein 0.0071 0.2834 0.4187
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0002 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2834 0.2834
Echinococcus granulosus tar DNA binding protein 0.0071 0.2834 0.2834
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0002 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2834 0.2834
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.203 0.2999
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2981 0.2981
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2834 0.4187
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0002 0.0002
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2981 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0002 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6768 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2834 0.2834
Brugia malayi TAR-binding protein 0.0071 0.2834 0.4187
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2834 0.2834
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2834 0.2834
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2981 0.2981
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2981 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0002 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6768 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0002 0.0002
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.203 0.2999
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0002 0.0002
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2981 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0002 0.0002
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2981 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0002 0.0002
Brugia malayi isocitrate dehydrogenase 0.0018 0.0002 0.0002
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0002 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.109 0.109
Brugia malayi RNA binding protein 0.0071 0.2834 0.4187
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2981 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0002 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2981 0.2981
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2834 0.2834
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0002 0.0002
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0002 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.109 0.1611
Loa Loa (eye worm) hypothetical protein 0.0038 0.109 0.1611
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.6768 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.203 0.2999
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0002 0.0002
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2834 0.4187
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0002 0.0002
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2981 0.5
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2834 0.4187
Loa Loa (eye worm) hypothetical protein 0.0056 0.203 0.2999
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2981 0.2981

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8356 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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