Detailed information for compound 1396843

Basic information

Technical information
  • TDR Targets ID: 1396843
  • Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(thi ophen-2-ylmethyl)acetamide
  • MW: 305.458 | Formula: C16H19NOS2
  • H donors: 1 H acceptors: 1 LogP: 3.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CSCc1cc(C)ccc1C
  • InChi: 1S/C16H19NOS2/c1-12-5-6-13(2)14(8-12)10-19-11-16(18)17-9-15-4-3-7-20-15/h3-8H,9-11H2,1-2H3,(H,17,18)
  • InChiKey: SOWYDDIFKJDJQJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-thienylmethyl)acetamide
  • 2-[(2,5-dimethylphenyl)methylthio]-N-(2-thienylmethyl)acetamide
  • 2-[(2,5-dimethylbenzyl)thio]-N-(2-thienylmethyl)acetamide
  • 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)ethanamide
  • T5342735
  • ZINC05120067
  • MLS001007099
  • SMR000384532

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 multilocularis Down syndrome cell adhesion molecule 0.0017 0.0769 0.0769
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0017 0.0769 0.0769
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0029 0.3645 0.3116
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.002 0.1318 0.1318
Echinococcus multilocularis basement membrane specific heparan sulfate 0.002 0.1318 0.1318
Schistosoma mansoni cell adhesion molecule 0.0017 0.0769 0.0769
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0026 0.2866 0.2866
Brugia malayi hypothetical protein 0.003 0.3969 0.3467
Loa Loa (eye worm) hypothetical protein 0.003 0.3969 0.3467
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.0769 0.0769
Echinococcus multilocularis roundabout 2 0.0017 0.0769 0.0769
Echinococcus multilocularis neuroglian 0.0017 0.0769 0.0769
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.0769 0.0769
Echinococcus multilocularis Immunoglobulin 0.002 0.1318 0.1318
Schistosoma mansoni nephrin 0.003 0.3969 0.3969
Echinococcus granulosus neuroglian 0.0017 0.0769 0.0769
Echinococcus granulosus neuroglian 0.002 0.1318 0.1318
Echinococcus multilocularis neuroglian 0.002 0.1318 0.1318
Echinococcus granulosus roundabout 2 0.0037 0.5517 0.5517
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0017 0.0769 0.0769
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.3969 0.3467
Loa Loa (eye worm) hypothetical protein 0.0026 0.2866 0.2272
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0017 0.0769 0.0769
Schistosoma mansoni Neurotrimin precursor (hNT) 0.002 0.1318 0.1318
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0017 0.0769 0.0769
Schistosoma mansoni neuroglian 0.0017 0.0769 0.0769
Echinococcus multilocularis roundabout 2 0.0037 0.5517 0.5517
Schistosoma mansoni vesicular amine transporter 0.002 0.1318 0.1318
Echinococcus granulosus roundabout 2 0.0017 0.0769 0.0769
Echinococcus granulosus roundabout 2 0.0017 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.002 0.1318 0.0595
Echinococcus granulosus contactin 0.0017 0.0769 0.0769
Echinococcus multilocularis roundabout 2 0.0017 0.0769 0.0769
Echinococcus granulosus Immunoglobulin 0.002 0.1318 0.1318
Brugia malayi Fibronectin type III domain containing protein 0.003 0.3969 0.3467
Schistosoma mansoni nephrin 0.0017 0.0769 0.0769
Schistosoma mansoni cell adhesion molecule 0.0017 0.0769 0.0769
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.0769 0.0769
Echinococcus granulosus defective proboscis extension response 0.002 0.1318 0.1318
Loa Loa (eye worm) hypothetical protein 0.003 0.3969 0.3467
Loa Loa (eye worm) hypothetical protein 0.002 0.1318 0.0595
Echinococcus multilocularis Immunoglobulin 0.002 0.1318 0.1318
Loa Loa (eye worm) hypothetical protein 0.0026 0.2866 0.2272
Brugia malayi Immunoglobulin I-set domain containing protein 0.0029 0.3645 0.3116
Schistosoma mansoni cell adhesion molecule 0.0037 0.5517 0.5517
Echinococcus granulosus twitchin 0.002 0.1318 0.1318
Loa Loa (eye worm) hypothetical protein 0.0026 0.2866 0.2272
Loa Loa (eye worm) hypothetical protein 0.002 0.1318 0.0595
Loa Loa (eye worm) hypothetical protein 0.003 0.3969 0.3467

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 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) 11.6891 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) 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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