Detailed information for compound 976499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.491 | Formula: C24H28N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.36 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@@H](NC(=O)C1(CCCC1)NC(=O)CCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C24H28N2O3/c27-18-21(17-20-11-5-2-6-12-20)25-23(29)24(15-7-8-16-24)26-22(28)14-13-19-9-3-1-4-10-19/h1-6,9-12,18,21H,7-8,13-17H2,(H,25,29)(H,26,28)/t21-/m0/s1
  • InChiKey: QFNXOBUNAJDGBU-NRFANRHFSA-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
Sus scrofa Calpain 1 Starlite/ChEMBL References
Homo sapiens cathepsin B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei cysteine peptidase C (CPC) 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 SmCB2 peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Neospora caninum Cathepsin B-like protease (Precursor), related Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
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
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
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Toxoplasma gondii cathepsin B Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
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
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
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
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
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Trypanosoma congolense cysteine peptidase C (CPC) 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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
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
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 japonicum ko:K01363 cathepsin B [EC3.4.22.1], 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
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_127139 All targets in OG5_127139
Giardia lamblia Cathepsin B precursor 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
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
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_127139 All targets in OG5_127139
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
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
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
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi cathepsin B-like cysteine proteinase 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 congolense cysteine peptidase C (CPC) 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
Giardia lamblia Cathepsin B precursor 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 calpain A Get druggable targets OG5_127139 All targets in OG5_127139
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis hypothetical protein Calpain 1   714 aa 716 aa 33.1 %
Plasmodium falciparum dipeptidyl aminopeptidase 1 cathepsin B 339 aa 368 aa 26.9 %
Schistosoma mansoni calpain (C02 family) Calpain 1   714 aa 684 aa 31.0 %
Echinococcus granulosus calpain A Calpain 1   714 aa 753 aa 31.5 %
Echinococcus multilocularis calpain Calpain 1   714 aa 695 aa 38.6 %
Echinococcus granulosus calpain Calpain 1   714 aa 695 aa 38.6 %
Schistosoma japonicum Calpain-9, putative Calpain 1   714 aa 671 aa 33.8 %
Schistosoma mansoni calpain C (C02 family) Calpain 1   714 aa 715 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.1462
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.0393
Loa Loa (eye worm) calpain family protein 1 0.0039 0.1637 0.1637
Echinococcus granulosus cathepsin b 0.0166 1 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0055 0.2688 1
Echinococcus multilocularis cathepsin b 0.0166 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0055 0.2688 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.0393
Loa Loa (eye worm) hypothetical protein 0.0053 0.2551 0.2551
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 1 1
Loa Loa (eye worm) calpain 0.002 0.0393 0.0393
Giardia lamblia Cathepsin B precursor 0.0055 0.2688 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0393 0.0393
Loa Loa (eye worm) hypothetical protein 0.0033 0.1244 0.1244
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.2708 0.2409
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.0393
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 1 1
Entamoeba histolytica protein kinase, putative 0.0014 0 0.5
Giardia lamblia Cathepsin B precursor 0.0055 0.2688 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.2708 0.2409
Toxoplasma gondii cathepsin B 0.0055 0.2688 0.5
Loa Loa (eye worm) cathepsin B 0.0055 0.2688 0.2688
Trypanosoma brucei calpain-like protein, putative 0.002 0.0393 0.1462
Entamoeba histolytica calpain large subunit domain III containing protein 0.0014 0 0.5
Brugia malayi calpain family protein 1 0.0053 0.2551 0.2551
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis cathepsin b 0.0166 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0393 0.0393
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0166 1 1
Loa Loa (eye worm) calpain family protein 1 0.0053 0.2551 0.2551
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0393 0.0393
Plasmodium vivax calpain, putative 0.002 0.0393 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.2158 0.2158
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.2551 0.2246
Brugia malayi calpain family protein 1 0.0053 0.2551 0.2551
Trypanosoma brucei calpain-like protein, putative 0.002 0.0393 0.1462
Echinococcus granulosus cathepsin b 0.0166 1 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.1462
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0055 0.2688 0.2389
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0055 0.2688 0.2688
Trypanosoma brucei calpain-like protein, putative 0.002 0.0393 0.1462
Trypanosoma brucei calpain-like protein, putative 0.002 0.0393 0.1462
Echinococcus multilocularis calpain A 0.0055 0.2708 0.2409
Echinococcus multilocularis calpain family protein 1, d 0.0039 0.1637 0.1295
Loa Loa (eye worm) hypothetical protein 0.0039 0.1637 0.1637
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.2708 0.2409
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.0393
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0393 0.0393
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0055 0.2688 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.2708 0.2409
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0393 0.0393
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.1462
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0393 0.1462
Echinococcus granulosus calpain A 0.0055 0.2708 0.2409
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.002 0.0393 0.1462
Brugia malayi calpain 7 0.002 0.0393 0.0393
Onchocerca volvulus 0.0033 0.1244 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.0393 0.0393
Giardia lamblia Cathepsin B precursor 0.0055 0.2688 0.5
Trypanosoma brucei antigen, putative 0.002 0.0393 0.1462

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.88 uM Inhibition of human liver cathepsin B ChEMBL. 18694642
Ki (binding) = 1.94 uM Inhibition of pig erythrocyte mu-calpain ChEMBL. 18694642

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.

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