Detailed information for compound 39364

Basic information

Technical information
  • TDR Targets ID: 39364
  • Name: 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfany lthiophene-2-carboximidamide
  • MW: 345.505 | Formula: C16H15N3S3
  • H donors: 1 H acceptors: 1 LogP: 4.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1sc(cc1c1scc(n1)Cc1ccccc1)C(=N)N
  • InChi: 1S/C16H15N3S3/c1-20-16-12(8-13(22-16)14(17)18)15-19-11(9-21-15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H3,17,18)
  • InChiKey: NPCBXIKUSHWJQE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-benzylthiazol-2-yl)-5-methylsulfanyl-thiophene-2-carboxamidine
  • 4-(4-benzyl-2-thiazolyl)-5-(methylthio)-2-thiophenecarboxamidine
  • 5-methylsulfanyl-4-[4-(phenylmethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
  • 4-(4-benzylthiazol-2-yl)-5-(methylthio)thiophene-2-carboxamidine
  • 5-methylsulfanyl-4-[4-(phenylmethyl)thiazol-2-yl]thiophene-2-carboxamidine
  • 5-(methylthio)-4-[4-(phenylmethyl)-2-thiazolyl]-2-thiophenecarboxamidine
  • 4-[4-(benzyl)thiazol-2-yl]-5-(methylthio)thiophene-2-carboxamidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens complement component 1, s subcomponent Starlite/ChEMBL 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
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0021 0.0024 0.0024
Echinococcus granulosus Tolloid protein 1 0.0021 0.0024 0.0024
Brugia malayi Polyprenyl synthetase family protein 0.0545 0.2666 0.2666
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0545 0.2666 0.2666
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0711 0.3503 0.3503
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0711 0.3503 0.3503
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.2 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0545 0.2666 0.5
Schistosoma mansoni glutathione synthetase 0.0545 0.2666 0.2666
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0545 0.2666 0.2666
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0545 0.2666 0.2666
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.2 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0545 0.2666 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.2 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0021 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0032 0.0081 0.0081
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.2 1 1
Schistosoma mansoni trans-prenyltransferase 0.0545 0.2666 0.2666
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2 1 0.5
Leishmania major farnesyl pyrophosphate synthase 0.2 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.2 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0545 0.2666 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0024
Treponema pallidum octaprenyl-diphosphate synthase 0.0711 0.3503 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.2 1 0.5
Leishmania major polyprenyl synthase, putative 0.0711 0.3503 0.1141
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0545 0.2666 0.2666
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0711 0.3503 0.3503
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0545 0.2666 0.2666
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.2 1 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0545 0.2666 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0545 0.2666 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.2 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.2 1 1
Trypanosoma cruzi polyprenyl synthase, putative 0.0711 0.3503 0.1141
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0545 0.2666 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0711 0.3503 0.1141
Onchocerca volvulus Arrow homolog 0.0016 0 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.2 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0545 0.2666 0.2666
Loa Loa (eye worm) polyprenyl synthetase 0.2 1 1
Echinococcus multilocularis Tolloid protein 1 0.0021 0.0024 0.0024
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.2 1 1
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0711 0.3503 0.3503
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2 1 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0711 0.3503 0.3503
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0545 0.2666 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.2 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.06 uM In vitro binding affinity towards human Complement C1s subcomponent ChEMBL. 15149641
Ki (binding) = 1.06 uM In vitro binding affinity towards human Complement C1s subcomponent ChEMBL. 15149641
Ki (binding) = 470 uM Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa) ChEMBL. 11378359
Ki (binding) = 470 uM Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa) ChEMBL. 11378359

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

2 literature references were collected for this gene.

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