Detailed information for compound 150939

Basic information

Technical information
  • TDR Targets ID: 150939
  • Name: 2,5-dithiophen-2-ylthiophene
  • MW: 248.387 | Formula: C12H8S3
  • H donors: 0 H acceptors: 0 LogP: 4.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1csc(c1)c1ccc(s1)c1cccs1
  • InChi: 1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
  • InChiKey: KXSFECAJUBPPFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,5-bis(2-thienyl)thiophene
  • terthienyl
  • 2,5-di(thiophen-2-yl)thiophene
  • 1081-34-1
  • Terthiophene
  • alpha-Terthienyl
  • Maybridge1_007704
  • .alpha.-Terthienyl
  • SR-01000635590-1
  • MEGxp0_001543
  • ST5307309
  • InChI=1/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8
  • 2,5-Di(2-thienyl)thiophene
  • ZINC00109841
  • .a.-Terthienyl
  • 311073_ALDRICH
  • 2,2',5',2''-Terthienyl
  • 2,2':5',2''-Terthiophene
  • alpha-Terthiophene
  • 2,2′:5′,2′′-Terthiophene
  • AIDS-004370
  • AIDS004370
  • 2,2':5',2"-Terthiophene
  • C08460

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0791 0.16 1
Brugia malayi Cytochrome P450 family protein 0.0181 0.0041 0.5214
Loa Loa (eye worm) hypothetical protein 0.0181 0.0041 0.5164
Trichomonas vaginalis aldehyde oxidase, putative 0.1679 0.3864 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.1679 0.3864 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0181 0.0041 0.5214
Schistosoma mansoni cell adhesion molecule 0.0181 0.0041 0.0536
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0498 0.085 0.2678
Brugia malayi Immunoglobulin I-set domain containing protein 0.0195 0.0079 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.1679 0.3864 0.5
Schistosoma mansoni hypothetical protein 0.0462 0.076 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0791 0.16 0.618
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0567 0.1026 0.3502
Treponema pallidum hypothetical protein 0.0273 0.0276 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0567 0.1026 0.3502
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.032 0.0398 0.0568
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0195 0.0079 1
Echinococcus multilocularis roundabout 2 0.0181 0.0041 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0181 0.0041 0.0041
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0791 0.16 0.618
Echinococcus granulosus roundabout 2 0.0181 0.0041 0.0041
Treponema pallidum quinoline 2-oxidoreductase 0.0267 0.026 0.8682
Trypanosoma brucei RNA helicase, putative 0.0462 0.076 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.0041 0.5164
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.032 0.0398 0.0568
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.1112 0.2418 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0567 0.1026 0.5229
Loa Loa (eye worm) hypothetical protein 0.0181 0.0041 0.5164

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00001 M Inhibition of protein kinase C(1:1mixture of PKC alpha & beta) expressed in Sf9 insect cells ChEMBL. 9873605
Potency (functional) 2.7306 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.9167 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.2289 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.306 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.5357 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.6412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9662 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.941 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.6448 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.6448 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.