Detailed information for compound 1348972

Basic information

Technical information
  • TDR Targets ID: 1348972
  • Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulf anylpropyl]-2-(4-chlorophenoxy)-2-methylpropa namide
  • MW: 417.952 | Formula: C21H24ClN3O2S
  • H donors: 2 H acceptors: 2 LogP: 4.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)C(Oc1ccc(cc1)Cl)(C)C
  • InChi: 1S/C21H24ClN3O2S/c1-21(2,27-15-10-8-14(22)9-11-15)20(26)25-18(12-13-28-3)19-23-16-6-4-5-7-17(16)24-19/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
  • InChiKey: PDHKEIHUWAHPJN-SFHVURJKSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-(4-chlorophenoxy)-2-methyl-propanamide
  • N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-(4-chlorophenoxy)-2-methylpropanamide
  • N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-(4-chlorophenoxy)-2-methyl-propionamide
  • MLS000335128
  • SMR000249886
  • T5272760

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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 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) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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

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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