Detailed information for compound 1457816

Basic information

Technical information
  • TDR Targets ID: 1457816
  • Name: 2-thiophen-2-yl-1,3-bis(thiophen-2-ylmethyl)i midazolidine
  • MW: 346.533 | Formula: C17H18N2S3
  • H donors: 0 H acceptors: 0 LogP: 3.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1csc(c1)C1N(CCN1Cc1cccs1)Cc1cccs1
  • InChi: 1S/C17H18N2S3/c1-4-14(20-9-1)12-18-7-8-19(13-15-5-2-10-21-15)17(18)16-6-3-11-22-16/h1-6,9-11,17H,7-8,12-13H2
  • InChiKey: UDVRIMIDSZLUTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-Thienyl)-1,3-bis(2-thienylmethyl)imidazolidine
  • Oprea1_554334
  • TimTec1_001851
  • Imidazolidine, 2-(2-thienyl)-1,3-di(2-thienylmethyl)-
  • ST024582
  • Oprea1_728414
  • 2-Thiophen-2-yl-1,3-bis-thiophen-2-ylmethyl-imidazolidine
  • MLS000071715
  • SMR000009085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0178 0.4028 0.226
Echinococcus multilocularis cyclin dependent kinase 1 0.0183 0.4248 0.2631
Trypanosoma brucei cdc2-related kinase 3 0.0183 0.4248 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0183 0.4248 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2478 0.0251
Echinococcus multilocularis cyclin dependent kinase 0.0183 0.4248 0.2631
Trypanosoma cruzi cdc2-related kinase 3 0.0183 0.4248 0.5
Echinococcus granulosus CDC7 cell division cycle 7 0.0295 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0183 0.4248 0.2545
Brugia malayi cell division control protein 2 homolog 0.0183 0.4248 0.2545
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0183 0.4248 0.2631
Trypanosoma cruzi cdc2-related kinase 3 0.0183 0.4248 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0183 0.4248 0.5
Brugia malayi Protein kinase domain containing protein 0.0183 0.4248 0.2545
Echinococcus granulosus cyclin dependent kinase 0.0183 0.4248 0.2631
Onchocerca volvulus 0.0295 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0295 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0295 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0295 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0183 0.4248 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0183 0.4248 0.2545
Echinococcus multilocularis CDC7 cell division cycle 7 0.0295 1 1
Brugia malayi hypothetical protein 0.0148 0.2478 0.0251
Trypanosoma brucei cdc2-related kinase 1 0.0183 0.4248 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0183 0.4248 0.2545
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0183 0.4248 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0295 1 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0183 0.4248 0.2631
Plasmodium vivax protein kinase Crk2 0.0183 0.4248 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.0183 0.4248 0.2631
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9127 0.5
Plasmodium falciparum protein kinase 5 0.0183 0.4248 0.5
Onchocerca volvulus 0.0295 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0183 0.4248 0.4248
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0183 0.4248 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.2195 0.2195
Trypanosoma cruzi cdc2-related kinase 1 0.0183 0.4248 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0183 0.4248 0.2631
Loa Loa (eye worm) hypothetical protein 0.0148 0.2478 0.0251
Schistosoma mansoni serine/threonine protein kinase 0.0183 0.4248 0.4248
Giardia lamblia Kinase, CDC7 0.0295 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0183 0.4248 0.2631
Trypanosoma cruzi cdc2-related kinase 1 0.0183 0.4248 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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
Homo sapiens 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.

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