Detailed information for compound 1446056

Basic information

Technical information
  • TDR Targets ID: 1446056
  • Name: 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2 -thiophen-2-yl-1,3-oxazole
  • MW: 379.517 | Formula: C17H17NO3S3
  • H donors: 0 H acceptors: 3 LogP: 4.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1oc(nc1S(=O)(=O)c1ccc(cc1)C)c1cccs1
  • InChi: 1S/C17H17NO3S3/c1-3-10-23-17-16(18-15(21-17)14-5-4-11-22-14)24(19,20)13-8-6-12(2)7-9-13/h4-9,11H,3,10H2,1-2H3
  • InChiKey: BGYRLJMRSUXZNV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-methylphenyl)sulfonyl-5-propylsulfanyl-2-(2-thienyl)oxazole
  • 4-(4-methylphenyl)sulfonyl-5-(propylthio)-2-(2-thienyl)oxazole
  • ZINC02721732
  • C176-0268
  • NCGC00104600-01
  • EU-0022783

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.118 1 1
Entamoeba histolytica cdc48-like protein, putative 0.1119 0.9457 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1119 0.9457 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.118 1 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0488 0.3817 0.3817
Trypanosoma cruzi katanin, putative 0.0061 0.0000041468 0.0000043848
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6903 0.6903
Trypanosoma brucei Valosin-containing protein 0.1119 0.9457 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1119 0.9457 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6903 0.6903
Loa Loa (eye worm) fidgetin protein 0.0061 0.0000041468 0.0000073523
Mycobacterium ulcerans ATPase 0.0706 0.5767 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1119 0.9457 1
Loa Loa (eye worm) hypothetical protein 0.0692 0.564 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.118 1 1
Loa Loa (eye worm) ATPase 0.0061 0.0000041468 0.0000073523
Trypanosoma cruzi katanin, putative 0.0061 0.0000041468 0.0000043848
Loa Loa (eye worm) vesicle-fusing ATPase 0.0692 0.564 1
Toxoplasma gondii cell division protein CDC48AP 0.0706 0.5767 0.5767
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0488 0.3817 0.3817
Trypanosoma cruzi metalloprotease, putative 0.0061 0.0000041468 0.0000043848
Trypanosoma cruzi katanin, putative 0.0061 0.0000041468 0.0000043848
Trypanosoma cruzi katanin-like protein, putative 0.0061 0.0000041468 0.0000043848
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.118 1 0.5
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0061 0.0000041468 0.0000043848
Brugia malayi vesicle-fusing ATPase 0.0692 0.564 1
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0279 0.195 0.195
Toxoplasma gondii cell division protein CDC48CY 0.118 1 1
Brugia malayi ATPase, AAA family protein 0.0061 0.0000041468 0.0000073523
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0279 0.195 0.195
Trypanosoma cruzi katanin, putative 0.0061 0.0000041468 0.0000043848
Giardia lamblia AAA family ATPase 0.0706 0.5767 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0706 0.5767 0.5
Trypanosoma cruzi Valosin-containing protein, putative 0.1119 0.9457 1
Loa Loa (eye worm) VCP protein 0.0488 0.3817 0.6768
Brugia malayi vps4b-prov protein 0.0061 0.0000041468 0.0000073523
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6903 0.6903
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0488 0.3817 0.6768
Brugia malayi valosin containing protein 0.0692 0.564 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1119 0.9457 0.9457
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0061 0.0000041468 0.0000043848
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0706 0.5767 0.5767
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0061 0.0000041468 0.0000043848
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1119 0.9457 1
Trypanosoma cruzi katanin, putative 0.0061 0.0000041468 0.0000043848

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 22.3872 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
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) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: 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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