Detailed information for compound 1241546

Basic information

Technical information
  • TDR Targets ID: 1241546
  • Name: 3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)pi peridine-1-carbothioamide
  • MW: 350.48 | Formula: C20H22N4S
  • H donors: 2 H acceptors: 1 LogP: 3.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)NC(=S)N1CCCC(C1)c1nc2c([nH]1)cccc2
  • InChi: 1S/C20H22N4S/c1-14-6-4-8-16(12-14)21-20(25)24-11-5-7-15(13-24)19-22-17-9-2-3-10-18(17)23-19/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,21,25)(H,22,23)
  • InChiKey: DASTXSFJIGRJLC-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)-1-piperidinecarbothioamide
  • MLS000709513
  • SMR000286880
  • 3-(1H-Benzoimidazol-2-yl)-piperidine-1-carbothioic acid m-tolylamide
  • ASN 06593898

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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 Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.012 0.291 0.291
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0271 1 1
Echinococcus granulosus geminin 0.0205 0.6864 0.6864
Echinococcus multilocularis geminin 0.0205 0.6864 0.6864
Echinococcus multilocularis neutral amino acid transporter A 0.0271 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0089 0.0089
Onchocerca volvulus 0.018 0.5729 0.5729
Loa Loa (eye worm) animal heme peroxidase 0.018 0.5729 0.5729
Loa Loa (eye worm) animal heme peroxidase 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Echinococcus multilocularis excitatory amino acid transporter 2 0.0271 1 1
Onchocerca volvulus Dual oxidase homolog 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.006 0.0089 0.0089
Echinococcus granulosus sodium:dicarboxylate symporter 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Loa Loa (eye worm) animal heme peroxidase 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Brugia malayi Animal haem peroxidase family protein 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0271 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.012 0.291 0.291
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.012 0.291 0.291
Loa Loa (eye worm) excitatory amino acid transporter 0.0271 1 1
Giardia lamblia High cysteine protein 0.0058 0 0.5
Schistosoma mansoni peroxidasin 0.018 0.5729 0.5729
Brugia malayi Animal haem peroxidase family protein 0.018 0.5729 0.5729
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0271 1 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Schistosoma mansoni peroxidasin 0.018 0.5729 0.5729
Schistosoma mansoni hypothetical protein 0.0205 0.6864 0.6864
Echinococcus granulosus excitatory amino acid transporter 2 0.0271 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0271 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0058 0 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0271 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0271 1 1
Brugia malayi Peroxidasin 0.018 0.5729 0.5729
Echinococcus granulosus peroxidasin 0.018 0.5729 0.5729
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0271 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0089 0.0089
Brugia malayi Animal haem peroxidase family protein 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0271 1 1
Treponema pallidum glutamate/aspartate transporter 0.012 0.291 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Brugia malayi Animal haem peroxidase family protein 0.018 0.5729 0.5729
Echinococcus granulosus neutral amino acid transporter 0.0271 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0271 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Echinococcus multilocularis peroxidasin 0.018 0.5729 0.5729
Onchocerca volvulus Chorion peroxidase homolog 0.018 0.5729 0.5729
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0089 0.0089
Onchocerca volvulus Peroxidasin homolog 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Echinococcus granulosus excitatory amino acid transporter 2 0.0271 1 1
Onchocerca volvulus Peroxidasin homolog 0.018 0.5729 0.5729
Brugia malayi Animal haem peroxidase family protein 0.018 0.5729 0.5729
Echinococcus granulosus neutral amino acid transporter A 0.0271 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0271 1 1
Echinococcus granulosus neutral amino acid transporter A 0.0271 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.018 0.5729 0.5729
Echinococcus granulosus Excitatory amino acid transporter 0.0271 1 1
Chlamydia trachomatis glutamate symporter 0.0271 1 1
Onchocerca volvulus Peroxidase homolog 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Loa Loa (eye worm) animal heme peroxidase 0.018 0.5729 0.5729
Echinococcus granulosus Excitatory amino acid transporter 0.0271 1 1
Onchocerca volvulus Peroxidase homolog 0.018 0.5729 0.5729
Brugia malayi hypothetical protein 0.018 0.5729 0.5729
Schistosoma mansoni hypothetical protein 0.0205 0.6864 0.6864
Onchocerca volvulus 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Onchocerca volvulus 0.018 0.5729 0.5729
Echinococcus multilocularis sodium:dicarboxylate symporter 0.012 0.291 0.291
Treponema pallidum glutamate transporter 0.012 0.291 0.5
Brugia malayi Blistered cuticle protein 3 0.018 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729
Echinococcus multilocularis excitatory amino acid transporter 3 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5729 0.5729

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0323 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 158.4893 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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