Detailed information for compound 1384622

Basic information

Technical information
  • TDR Targets ID: 1384622
  • Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulf anylpropyl]-2-(4-chlorophenoxy)propanamide
  • MW: 403.926 | Formula: C20H22ClN3O2S
  • H donors: 2 H acceptors: 2 LogP: 4.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)C(Oc1ccc(cc1)Cl)C
  • InChi: 1S/C20H22ClN3O2S/c1-13(26-15-9-7-14(21)8-10-15)20(25)24-18(11-12-27-2)19-22-16-5-3-4-6-17(16)23-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1
  • InChiKey: IFBOYAFSTRYIPG-UWBLVGDVSA-N  

Network

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Synonyms

  • N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-(4-chlorophenoxy)propanamide
  • N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-(4-chlorophenoxy)propanamide
  • N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-(4-chlorophenoxy)propionamide
  • T5286565
  • MLS000334452
  • SMR000249210

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus 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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related 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
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense 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
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis 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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521

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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.003 0.3256 0.2768
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1639 0.1904
Trypanosoma brucei unspecified product 0.0023 0.1639 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8875 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1639 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8875 0.8794
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1639 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1639 0.1176
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3256 0.3781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8875 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5684 0.5371
Echinococcus multilocularis dna polymerase eta 0.0054 0.861 0.9676
Brugia malayi hypothetical protein 0.002 0.0811 0.0147
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8875 0.8794
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1639 0.1176
Giardia lamblia DINP protein human, muc B family 0.0023 0.1639 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1639 0.1176
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1639 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1639 0.1904
Leishmania major hypothetical protein, conserved 0.003 0.3256 0.2319
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8875 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.4968 0.4775
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1639 0.1035
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1639 0.1176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8875 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.861 0.851
Echinococcus granulosus dna polymerase eta 0.0054 0.861 0.9676
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1639 0.1035
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.861 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1639 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.3256 0.2768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8875 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8875 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1639 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.861 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.861 0.851
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3256 0.2319
Schistosoma mansoni hypothetical protein 0.0041 0.5684 0.6108
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1639 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1639 0.1176
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Loa Loa (eye worm) hypothetical protein 0.0041 0.5684 0.5371
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3256 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1639 0.5
Leishmania major DNA polymerase eta, putative 0.0054 0.861 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3256 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.4968 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3256 0.2319
Schistosoma mansoni DNA polymerase eta 0.0054 0.861 0.9676
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1639 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.1639 0.1176
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3256 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8875 1
Leishmania major DNA polymerase eta, putative 0.0038 0.4968 0.4775

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2239 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 6.5733 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) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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 (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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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