Detailed information for compound 951961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.162 | Formula: C12H13IN4O2
  • H donors: 2 H acceptors: 2 LogP: 1.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(=O)N[C@H](C(=O)C=[N+]=[N-])Cc1ccc(cc1)I
  • InChi: 1S/C12H13IN4O2/c13-9-3-1-8(2-4-9)5-10(11(18)7-16-15)17-12(19)6-14/h1-4,7,10H,5-6,14H2,(H,17,19)/t10-/m0/s1
  • InChiKey: IVMLSILVSGOWGN-JTQLQIEISA-N  

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 H Starlite/ChEMBL References
Homo sapiens cathepsin B Starlite/ChEMBL References
Homo sapiens cathepsin C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi cathepsin B-like cysteine proteinase Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Cryptosporidium hominis preprocathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium parvum preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trypanosoma brucei cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Plasmodium falciparum dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
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
Loa Loa (eye worm) hypothetical protein 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 donovani 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
Babesia bovis cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
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
Babesia bovis preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Echinococcus granulosus cathepsin b 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
Plasmodium vivax dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus granulosus 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
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 C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trypanosoma congolense cysteine peptidase C (CPC) 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 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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 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
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 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
Toxoplasma gondii 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 japonicum ko:K01275 cathepsin C [EC3.4.14.1], putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Plasmodium knowlesi dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Dipeptidyl-peptidase I precursor Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii cathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein Get druggable targets OG5_130494 All targets in OG5_130494
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 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
Toxoplasma gondii preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum ko:K01363 cathepsin B [EC3.4.22.1], 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
Plasmodium yoelii Homo sapiens P3ECSL-related Get druggable targets OG5_130494 All targets in OG5_130494
Echinococcus multilocularis cathepsin b 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_130494 All targets in OG5_130494
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
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Plasmodium falciparum dipeptidyl aminopeptidase 1 Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
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
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
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
Plasmodium berghei dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax dipeptidyl aminopeptidase 3, putative cathepsin C 141 aa 152 aa 22.4 %
Plasmodium falciparum cysteine proteinase falcipain 2b cathepsin H 335 aa 340 aa 33.2 %
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) 0.0171 0.6157 0.6157
Giardia lamblia Encystation-specific protease 0.0097 0.2084 0.2084
Brugia malayi cathepsin B-like cysteine proteinase 0.0171 0.6157 0.5
Echinococcus multilocularis cathepsin b 0.0171 0.6157 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.006 0 0.5
Echinococcus multilocularis cathepsin b 0.0171 0.6157 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.024 1 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0097 0.2084 0.2084
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0153 0.516 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.006 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.024 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.024 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0171 0.6157 0.6157
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0171 0.6157 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0097 0.2084 0.2084
Toxoplasma gondii preprocathepsin c precursor, putative 0.024 1 1
Echinococcus granulosus cathepsin b 0.0171 0.6157 0.5
Echinococcus granulosus cathepsin b 0.0171 0.6157 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0171 0.6157 0.6157
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.024 1 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.6157 1
Toxoplasma gondii cathepsin CPC1 0.024 1 1
Toxoplasma gondii cathepsin CPC2 0.0097 0.2084 0.2084
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0171 0.6157 0.6157

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.001 uM Inhibition of human recombinant cathepsin C after 10 mins ChEMBL. 17535802
IC50 (binding) = 2.94 uM Inhibition of human recombinant cathepsin B after 10 mins ChEMBL. 17535802
IC50 (binding) = 9.8 uM Inhibition of human recombinant cathepsin H after 10 mins ChEMBL. 17535802
IC50 (binding) = 29.5 uM Inhibition of human recombinant cathepsin L after 10 mins ChEMBL. 17535802
IC50 (binding) > 50 uM Inhibition of proteinase-3 in human U937 cells ChEMBL. 17535802
IC50 (binding) > 50 uM Inhibition of cathepsin G in human U937 cells ChEMBL. 17535802
IC50 (binding) > 50 uM Inhibition of neutrophil elastase in human U937 cells ChEMBL. 17535802
IC50 (binding) > 50 uM Inhibition of human recombinant cathepsin S after 10 mins ChEMBL. 17535802

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

1 literature reference was collected for this gene.

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