Detailed information for compound 1134270

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.445 | Formula: C15H17N3OS2
  • H donors: 1 H acceptors: 1 LogP: 3.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1nc(SCc2ccccc2)nc([nH]1)SCC1CCC1
  • InChi: 1S/C15H17N3OS2/c19-13-16-14(20-9-11-5-2-1-3-6-11)18-15(17-13)21-10-12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,16,17,18,19)
  • InChiKey: OLYLJSVMJFEUDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma brucei cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma cruzi cysteine peptidase C (CPC), putative Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania donovani cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus granulosus cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania infantum cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma brucei gambiense cysteine peptidase C (CPC), putative,CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like, putative Get druggable targets OG5_127800 All targets in OG5_127800
Loa Loa (eye worm) cathepsin B Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania braziliensis cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma cruzi cysteine peptidase C (CPC), putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Neospora caninum Cathepsin B-like protease (Precursor), related Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni SmCB2 peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania mexicana cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800
Brugia malayi cathepsin B-like cysteine proteinase Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum ko:K01363 cathepsin B [EC3.4.22.1], putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Toxoplasma gondii cathepsin B Get druggable targets OG5_127800 All targets in OG5_127800
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dipeptidyl aminopeptidase 1 cathepsin B 339 aa 368 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0055 0.061 0.2032
Echinococcus granulosus lysine specific demethylase 5A 0.0099 0.1562 0.3547
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0764 0.2546
Echinococcus granulosus cathepsin b 0.0166 0.3 0.6815
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0285 0.0647
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.2433 0.5
Brugia malayi cathepsin B-like cysteine proteinase 0.0166 0.3 0.3442
Giardia lamblia Cathepsin B precursor 0.0055 0.061 0.1021
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.2433 0.5
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0045 0.0102
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.3 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.3 0.3442
Brugia malayi Bromodomain containing protein 0.0028 0.0045 0.0052
Onchocerca volvulus 0.0062 0.0764 0.0722
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0697 0.08
Toxoplasma gondii cathepsin B 0.0055 0.061 0.7981
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0045 0.0589
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0055 0.061 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Schistosoma mansoni hypothetical protein 0.0028 0.0045 0.015
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Schistosoma mansoni jumonji domain containing protein 0.0139 0.2414 0.8047
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.2433 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0158 0.2827 0.6421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0432 0.8717 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Schistosoma mansoni jumonji/arid domain-containing protein 0.0099 0.1562 0.5205
Trypanosoma brucei cysteine peptidase C (CPC) 0.0055 0.061 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0764 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0045 0.0052
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0045 0.0102
Loa Loa (eye worm) hypothetical protein 0.0066 0.0853 0.0978
Schistosoma mansoni hypothetical protein 0.0047 0.0446 0.1486
Loa Loa (eye worm) hypothetical protein 0.0231 0.4403 0.5051
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.3 1
Brugia malayi hypothetical protein 0.0231 0.4403 0.5051
Brugia malayi PHD-finger family protein 0.0028 0.0045 0.0052
Onchocerca volvulus 0.0047 0.0446 0.0403
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0045 0.0589
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Brugia malayi jmjC domain containing protein 0.0099 0.1562 0.1791
Echinococcus multilocularis cathepsin b 0.0166 0.3 0.6815
Echinococcus multilocularis lysine specific demethylase 5A 0.0099 0.1562 0.3547
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0446 0.0512
Echinococcus granulosus jumonji domain containing protein 0.004 0.0285 0.0647
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0166 0.3 1
Brugia malayi jmjC domain containing protein 0.0158 0.2827 0.3243
Schistosoma mansoni survival motor neuron protein 0.0047 0.0446 0.1486
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.5576 0.5
Trichomonas vaginalis set domain proteins, putative 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0764 0.0876
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0045 0.0589
Echinococcus granulosus peregrin 0.0028 0.0045 0.0102
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.4403 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0764 0.1735
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0764 0.2546
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0715 0.1624
Giardia lamblia Cathepsin B precursor 0.0055 0.061 0.1021
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.4403 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.5576 0.5
Brugia malayi Pre-SET motif family protein 0.0062 0.0764 0.0876
Plasmodium falciparum phd finger protein, putative 0.0028 0.0045 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.0764 0.2546
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0764 0.2546
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.5576 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0764 0.1735
Schistosoma mansoni jumonji/arid domain-containing protein 0.0099 0.1562 0.5205
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Echinococcus multilocularis peregrin 0.0028 0.0045 0.0102
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0045 0.015
Loa Loa (eye worm) jmjC domain-containing protein 0.0099 0.1562 0.1791
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0764 0.1735
Giardia lamblia Cathepsin B precursor 0.0055 0.061 0.1021
Plasmodium vivax SET domain protein, putative 0.0062 0.0764 1
Loa Loa (eye worm) cathepsin B 0.0055 0.061 0.0699
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.3 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0055 0.061 0.2032
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0166 0.3 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5576 0.5288
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0158 0.2827 0.6421
Echinococcus multilocularis cathepsin b 0.0166 0.3 0.6815
Treponema pallidum fructose-bisphosphate aldolase 0.0286 0.5576 0.5
Brugia malayi Pre-SET motif family protein 0.0432 0.8717 1
Echinococcus granulosus cathepsin b 0.0166 0.3 0.6815
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0045 0.0052

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins ChEMBL. 26183545
Inhibition (binding) = 1.57 % Inhibition of human liver cathepsin H expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Arg-AMC as substrate at 50 uM by fluorescence microplate assay ChEMBL. 21849222
Inhibition (binding) = 37.39 % Inhibition of human recombinant cathepsin L expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Z-Phe-Arg-AMC as substrate at 50 uM by fluorescence microplate assay ChEMBL. 21849222
Ki (binding) = 10.13 uM Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method ChEMBL. 21849222
Ki (binding) = 34.13 uM Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method ChEMBL. 21849222

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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