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

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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