Detailed information for compound 1140609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.46 | Formula: C18H14N4OS2
  • H donors: 1 H acceptors: 2 LogP: 3.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
  • InChi: 1S/C18H14N4OS2/c19-10-14-8-4-5-9-15(14)12-25-18-21-16(23)20-17(22-18)24-11-13-6-2-1-3-7-13/h1-9H,11-12H2,(H,20,21,22,23)
  • InChiKey: YMOQXWZHWKGHDL-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
Leishmania donovani 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
Toxoplasma gondii 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
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 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
Neospora caninum Cathepsin B-like protease (Precursor), related 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
Echinococcus granulosus cathepsin b 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
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
Trypanosoma congolense cysteine peptidase C (CPC) 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 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
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative 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 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
Loa Loa (eye worm) hypothetical protein 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
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
Echinococcus multilocularis cathepsin b 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
Brugia malayi cathepsin B-like cysteine proteinase 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
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
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 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
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
Loa Loa (eye worm) 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
Trypanosoma cruzi cysteine peptidase C (CPC), 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
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
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative 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
Echinococcus multilocularis 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
Entamoeba histolytica hypothetical protein 0.0006 0.0018 0.5
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0164 0.0175
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2276 0.2262
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0018 0.0019
Brugia malayi cathepsin B-like cysteine proteinase 0.0166 0.9361 0.936
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0055 0.2858 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.2512 0.2498
Brugia malayi hypothetical protein 0.0009 0.0164 0.0146
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0006 0.0018 0.0019
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 1 1
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0164 0.0156
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0164 0.0146
Schistosoma mansoni dep domain containing protein 0.0009 0.0164 0.0175
Brugia malayi hypothetical protein 0.0009 0.0164 0.0146
Schistosoma mansoni hypothetical protein 0.0033 0.1608 0.1717
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.9361 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0164 0.0156
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0018 0.0019
Giardia lamblia Cathepsin B precursor 0.0055 0.2858 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0559 0.0597
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2276 0.2417
Echinococcus multilocularis cathepsin b 0.0166 0.9361 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0164 0.0146
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.9361 1
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2276 0.2417
Schistosoma mansoni dishevelled 0.0009 0.0164 0.0175
Loa Loa (eye worm) hypothetical protein 0.0166 0.9361 0.936
Schistosoma mansoni hypothetical protein 0.0015 0.0559 0.0597
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0559 0.0542
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0055 0.2858 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2512 0.2498
Schistosoma mansoni hypothetical protein 0.0015 0.0559 0.0597
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0164 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2276 0.2431
Toxoplasma gondii cathepsin B 0.0055 0.2858 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0559 0.0579
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0166 0.9361 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1608 0.1593
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Loa Loa (eye worm) cathepsin B 0.0055 0.2858 0.2845
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0164 0.0156
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2512 0.2498
Onchocerca volvulus 0.0009 0.0164 0.0146
Brugia malayi DIX domain containing protein 0.0009 0.0164 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Schistosoma mansoni dishevelled 0.0009 0.0164 0.0175
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0559 0.0542
Echinococcus granulosus GPCR family 2 0.0015 0.0559 0.0579
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0164 0.0156
Schistosoma mansoni ras GTP exchange factor 0.0006 0.0018 0.0019
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0164 0.0175
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0166 0.9361 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1608 0.1593
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0055 0.2858 0.304
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0055 0.2858 0.3053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0559 0.0579
Loa Loa (eye worm) hypothetical protein 0.0009 0.0164 0.0146
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0164 0.0156
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0018 0.0019
Trypanosoma brucei cysteine peptidase C (CPC) 0.0055 0.2858 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0559 0.0579
Giardia lamblia Cathepsin B precursor 0.0055 0.2858 0.5
Giardia lamblia Cathepsin B precursor 0.0055 0.2858 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2512 0.2498
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0164 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0164 0.0156
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2276 0.2417
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus multilocularis GPCR, family 2 0.0015 0.0559 0.0579
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0164 0.0156
Echinococcus multilocularis cathepsin b 0.0166 0.9361 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0559 0.0542
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2276 0.2417
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0164 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2276 0.2431
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus granulosus cathepsin b 0.0166 0.9361 1
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0164 0.0146
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.9361 1
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0164 0.0156
Loa Loa (eye worm) hypothetical protein 0.0009 0.0164 0.0146
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2276 0.2262
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0559 0.0579
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0164 0.0156
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0164 0.0175
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2276 0.2431
Loa Loa (eye worm) hypothetical protein 0.0015 0.0559 0.0542
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus granulosus cathepsin b 0.0166 0.9361 1
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0164 0.0146
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0164 0.0156
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0559 0.0597

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 522 uM Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins ChEMBL. 26183545
Inhibition (binding) 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) 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) = 10.5 uM Partial 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) = 40.7 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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