Detailed information for compound 1588064

Basic information

Technical information
  • TDR Targets ID: 1588064
  • Name: 2-(2-cyanophenyl)sulfanyl-N-[(2-fluorophenyl) methyl]-N-methylbenzamide
  • MW: 376.447 | Formula: C22H17FN2OS
  • H donors: 0 H acceptors: 2 LogP: 4.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1Sc1ccccc1C(=O)N(Cc1ccccc1F)C
  • InChi: 1S/C22H17FN2OS/c1-25(15-17-9-2-5-11-19(17)23)22(26)18-10-4-7-13-21(18)27-20-12-6-3-8-16(20)14-24/h2-13H,15H2,1H3
  • InChiKey: QVKRRSYOZSWUCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-cyanophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-methyl-benzamide
  • 2-[(2-cyanophenyl)thio]-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
  • 2-[(2-cyanophenyl)thio]-N-(2-fluorobenzyl)-N-methyl-benzamide

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
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
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Leishmania major lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Mycobacterium ulcerans aspartyl-tRNA synthetase 0.0044 0.0283 1
Entamoeba histolytica replication factor A, putative 0.0086 0.077 0.1251
Trypanosoma brucei aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0191 0.0191
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0064 0.0526 0.0526
Leishmania major asparaginyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.241 1
Wolbachia endosymbiont of Brugia malayi aspartyl-tRNA synthetase 0.0044 0.0283 0.5
Schistosoma mansoni hypothetical protein 0.0044 0.0283 0.0283
Echinococcus multilocularis asparaginyl tRNA synthetase 0.0044 0.0283 0.0283
Entamoeba histolytica replication factor A protein 1, putative 0.0379 0.4174 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0477 0.0477
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0419 0.0419
Loa Loa (eye worm) glycyl-tRNA synthetase 0.005 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0191
Schistosoma mansoni glycyl-tRNA synthetase 0.005 0.0359 0.0359
Brugia malayi BRCA2 repeat family protein 0.0178 0.1844 0.1844
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0191
Leishmania major lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0044 0.0283 0.0283
Trypanosoma brucei aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Loa Loa (eye worm) hypothetical protein 0.0064 0.0526 0.0526
Schistosoma mansoni lysyl-tRNA synthetase 0.0044 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0041 0.0256 0.0256
Echinococcus multilocularis glycyl tRNA synthetase 0.005 0.0359 0.0359
Brugia malayi Aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Toxoplasma gondii aspartate-tRNA ligase 0.0044 0.0283 0.0206
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0191 0.0191
Leishmania major replication Factor A 28 kDa subunit, putative 0.0044 0.0283 0.0206
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0423 0.4678 0.4575
Toxoplasma gondii lysine-tRNA ligase 0.0044 0.0283 0.0206
Schistosoma mansoni lysyl-tRNA synthetase 0.0044 0.0283 0.0283
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0191
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0423 0.4678 1
Trypanosoma brucei Replication factor A protein 1 0.0423 0.4678 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0191
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0882 1 1
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0044 0.0283 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0191 0.0191
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0419 0.0419
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0094
Giardia lamblia Hypothetical protein 0.0129 0.1274 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0191
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0419 0.0419
Loa Loa (eye worm) hypothetical protein 0.0086 0.077 0.077
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Brugia malayi beta-lactamase family protein 0.0036 0.0191 0.0191
Brugia malayi beta-lactamase 0.0036 0.0191 0.0191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0419 0.0419
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0191 0.0191
Schistosoma mansoni hypothetical protein 0.0041 0.0256 0.0256
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0222 0.2348 0.4806
Echinococcus granulosus aspartyl tRNA synthetase cytoplasmic 0.0044 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.006 0.0477 0.0477
Echinococcus granulosus lysyl tRNA synthetase 0.0044 0.0283 0.0283
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0064 0.0526 0.0623
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Echinococcus multilocularis aspartyl tRNA synthetase, cytoplasmic 0.0044 0.0283 0.0283
Trichomonas vaginalis aspartyl/lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0094
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Chlamydia trachomatis methionine--tRNA ligase 0.0064 0.0526 1
Brugia malayi lysyl-tRNA synthetase 0.0044 0.0283 0.0283
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0419 0.0419
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0064 0.0526 0.0526
Leishmania major aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0191 0.0191
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0839 0.9496 0.9486
Echinococcus granulosus glycyl tRNA synthetase 0.005 0.0359 0.0359
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0044 0.0283 0.0283
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0054 0.0407 0.0407
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0477 0.0477
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0882 1 1
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0044 0.0283 1
Trypanosoma cruzi asparaginyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.005 0.0359 0.0359
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0044 0.0283 1
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Plasmodium vivax lysine--tRNA ligase, putative 0.0044 0.0283 0.0206
Loa Loa (eye worm) BRCA2 repeat family protein 0.0178 0.1844 0.1844
Trypanosoma cruzi Replication factor A protein 1 0.0423 0.4678 1
Brugia malayi methionyl-tRNA synthetase 0.0064 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.0036 0.0191 0.0191
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0191 0.0191
Leishmania major aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0086 0.077 0.0663
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0283 0.0206
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0256 0.0256
Trypanosoma cruzi replication Factor A 28 kDa subunit, putative 0.0044 0.0283 0.0206
Leishmania major replication factor A, 51kDa subunit, putative 0.0423 0.4678 1
Brugia malayi glycyl-tRNA synthetase 0.005 0.0359 0.0359
Echinococcus granulosus asparaginyl tRNA synthetase cytoplasmic 0.0044 0.0283 0.0283
Schistosoma mansoni methionine-tRNA synthetase 0.0064 0.0526 0.0526
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Echinococcus multilocularis lysyl tRNA synthetase 0.0044 0.0283 0.0283
Plasmodium falciparum replication protein A1, large subunit 0.0423 0.4678 1
Toxoplasma gondii hypothetical protein 0.0093 0.0853 0.1474
Brugia malayi Asparaginyl-tRNA synthetase, cytoplasmic 0.0044 0.0283 0.0283
Treponema pallidum methionyl-tRNA synthetase 0.0064 0.0526 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0882 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0477 0.0477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0419 0.0419
Plasmodium vivax asparagine--tRNA ligase, putative 0.0044 0.0283 0.0206
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0419 0.0419
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.005 0.0359 0.0359
Plasmodium vivax aspartate--tRNA ligase, putative 0.0044 0.0283 0.0206
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0882 1 1
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0044 0.0283 1
Schistosoma mansoni replication factor A 1 rfa1 0.0882 1 1
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.079 0.8927 1
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Plasmodium vivax asparagine--tRNA ligase, putative 0.0044 0.0283 0.0206
Plasmodium vivax replication protein A1, large subunit, putative 0.0423 0.4678 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0191 0.0191
Loa Loa (eye worm) aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0044 0.0283 0.0416
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0283 0.0283
Brugia malayi beta-lactamase family protein 0.0036 0.0191 0.0191
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0044 0.0283 0.0416
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0419 0.0419
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0419 0.0419
Echinococcus granulosus asparaginyl tRNA synthetase, cytoplasmic 0.0044 0.0283 0.0283
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Trypanosoma brucei asparaginyl-tRNA synthetase, putative 0.0044 0.0283 0.0206
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0882 1 1
Loa Loa (eye worm) 63kd antigen 0.0044 0.0283 0.0283

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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