Detailed information for compound 946838

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.503 | Formula: C25H30O5
  • H donors: 2 H acceptors: 3 LogP: 5.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(O)cc2c(c1O)CCC(O2)(C)C)CCc1ccc2c(c1)CCC(O2)(C)C
  • InChi: 1S/C25H30O5/c1-24(2)11-9-16-13-15(6-8-20(16)29-24)5-7-18(26)22-19(27)14-21-17(23(22)28)10-12-25(3,4)30-21/h6,8,13-14,27-28H,5,7,9-12H2,1-4H3
  • InChiKey: ROJMZFPQONDKBB-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
Loa Loa (eye worm) cathepsin B 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 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
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
Brugia malayi cathepsin B-like cysteine proteinase Get druggable targets OG5_127800 All targets in OG5_127800
Toxoplasma gondii 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 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
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
Echinococcus multilocularis cathepsin b 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
Trypanosoma congolense cysteine peptidase C (CPC) 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
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
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, 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 japonicum Cathepsin B-like cysteine proteinase precursor, putative 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
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 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 japonicum Cathepsin B-like cysteine proteinase precursor, putative 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
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 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
Schistosoma mansoni SmCB2 peptidase (C01 family) 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 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 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
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
Giardia lamblia Cathepsin B precursor 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 cysteine protease, putative 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen (SERA) 0.000497512 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen (SERA), putative 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 5 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Loa Loa (eye worm) hypothetical protein 0.012598 1 1
Onchocerca volvulus Cathepsin L homolog 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Onchocerca volvulus Cathepsin L homolog 0.000497512 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.000497512 0 0.5
Giardia lamblia Cathepsin B precursor 0.00547264 0.411151 1
Onchocerca volvulus Cathepsin F homolog 0.000497512 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.000497512 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 3 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.00547264 0.411151 0.411151
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.000497512 0 0.5
Onchocerca volvulus 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen 2 (SERA) 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Echinococcus granulosus cathepsin b 0.012598 1 1
Plasmodium vivax serine-repeat antigen 3 (SERA) 0.000497512 0 0.5
Echinococcus multilocularis cathepsin b 0.012598 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.012598 1 1
Echinococcus granulosus cathepsin b 0.012598 1 1
Plasmodium vivax unspecified product 0.000497512 0 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.00547264 0.411151 0.411151
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.012598 1 1
Onchocerca volvulus 0.000497512 0 0.5
Onchocerca volvulus 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Plasmodium vivax vivapain-1 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase 1, putative 0.000497512 0 0.5
Brugia malayi Cytochrome P450 family protein 0.00210894 0.133171 0.133171
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen 5 (SERA) 0.000497512 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.00547264 0.411151 1
Echinococcus multilocularis cathepsin b 0.012598 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.012598 1 1
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 6 0.000497512 0 0.5
Brugia malayi cathepsin B-like cysteine proteinase 0.012598 1 1
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 2 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen (SERA) 0.000497512 0 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.012598 1 1
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Loa Loa (eye worm) cathepsin B 0.00547264 0.411151 0.411151
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.000497512 0 0.5
Onchocerca volvulus 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 8 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.000497512 0 0.5
Onchocerca volvulus 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 9 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase 2 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.00547264 0.411151 1
Onchocerca volvulus 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.012598 1 1
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen (SERA), putative 0.000497512 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.000497512 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.00210894 0.133171 0.133171
Giardia lamblia Cathepsin B precursor 0.00547264 0.411151 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.000497512 0 0.5
Onchocerca volvulus 0.000497512 0 0.5
Plasmodium vivax vivapain-2 0.000497512 0 0.5
Plasmodium vivax vivapain-3 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 7 0.000497512 0 0.5
Plasmodium vivax vivapain-2 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 1 0.000497512 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 1 0.000497512 0 0.5
Entamoeba histolytica papain family cysteine protease domain containing protein 0.000497512 0 0.5
Plasmodium falciparum serine repeat antigen 3 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Giardia lamblia Cathepsin B precursor 0.00547264 0.411151 1
Onchocerca volvulus 0.000497512 0 0.5
Onchocerca volvulus 0.000497512 0 0.5
Plasmodium vivax serine-repeat antigen 4 (SERA), putative 0.000497512 0 0.5
Entamoeba histolytica papain family cysteine protease domain containing protein 0.000497512 0 0.5
Entamoeba histolytica cysteine protease, putative 0.000497512 0 0.5
Onchocerca volvulus Cathepsin L homolog 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.00547264 0.411151 1
Plasmodium falciparum serine repeat antigen 4 0.000497512 0 0.5
Toxoplasma gondii cathepsin B 0.00547264 0.411151 1
Entamoeba histolytica hypothetical protein 0.000497512 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.000497512 0 0.5
Plasmodium vivax unspecified product 0.000497512 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.7 uM Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR Green-based parasite proliferation assay ChEMBL. 25375026
IC50 (binding) = 14.9 uM Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry ChEMBL. 25375026
IC50 (binding) = 21.6 uM Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry ChEMBL. 25375026
IC50 (binding) > 100 uM Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry ChEMBL. 25375026

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25375026

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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