Detailed information for compound 1852191

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.698 | Formula: C32H41N5O5
  • H donors: 4 H acceptors: 5 LogP: 4.29 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC(C)(C)C)NC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)CCc1ccccc1)NC(=O)c1noc(c1)C
  • InChi: 1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-34-29(39)25(16-15-23-9-7-6-8-10-23)35-31(41)27(20-33-28(38)18-32(3,4)5)36-30(40)26-17-22(2)42-37-26/h6-14,17,25,27H,15-16,18-20H2,1-5H3,(H,33,38)(H,34,39)(H,35,41)(H,36,40)/t25-,27-/m0/s1
  • InChiKey: VZSRBQQJEDAXLA-BDYUSTAISA-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 proteasome (prosome, macropain) subunit, beta type, 2 Starlite/ChEMBL No references
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 5 Starlite/ChEMBL No references
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma congolense proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Candida albicans proteasome subunit Get druggable targets OG5_127100 All targets in OG5_127100
Giardia lamblia Proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium vivax proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium knowlesi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma japonicum ko:K02734 20S proteasome subunit beta 4, putative Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma cruzi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma cruzi proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania mexicana proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium vivax proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Entamoeba histolytica proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma cruzi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma mansoni proteasome subunit beta 2 (T01 family) Get druggable targets OG5_127700 All targets in OG5_127700
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127700 All targets in OG5_127700
Schistosoma japonicum ko:K02732 20S proteasome subunit beta 6, putative Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium yoelii proteosome PSMB5/8 protein Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania mexicana proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma brucei proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Candida albicans proteasome subunit Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania mexicana proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Brugia malayi proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania donovani proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma congolense proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania donovani proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania major proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Loa Loa (eye worm) proteasome A-type and B-type family protein Get druggable targets OG5_127100 All targets in OG5_127100
Theileria parva proteasome subunit beta type 2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Echinococcus granulosus proteasome prosome macropain Get druggable targets OG5_127100 All targets in OG5_127100
Neospora caninum Family T1, proteasome beta subunit, threonine peptidase, related Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania infantum proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium berghei proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Babesia bovis proteasome epsilon subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127834 All targets in OG5_127834
Theileria parva proteasome subunit beta type 5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus granulosus proteasome prosome macropain subunit beta Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma cruzi proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania braziliensis proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania infantum proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium knowlesi proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei proteasome beta 6 subunit Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma cruzi 20S proteasome subunit Get druggable targets OG5_127700 All targets in OG5_127700
Cryptosporidium hominis proteasome subunit beta type 1 (20S proteasome alpha subunit F) (20S proteasome subunit beta-6) Get druggable targets OG5_127834 All targets in OG5_127834
Loa Loa (eye worm) proteasome subunit beta type 2 Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma cruzi proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma brucei gambiense proteasome beta 2 subunit, putative,20S proteasome subunit Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium vivax proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei gambiense proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania braziliensis proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Theileria parva proteasome beat subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Cryptosporidium parvum Pre2p/proteasome subunit beta type 5; NTN hydrolase fold Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus granulosus proteasome prosome macropain subunit beta Get druggable targets OG5_127834 All targets in OG5_127834
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit Get druggable targets OG5_127834 All targets in OG5_127834
Giardia lamblia Proteasome subunit beta type 5 precursor Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit Get druggable targets OG5_127834 All targets in OG5_127834
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium berghei proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative Get druggable targets OG5_127100 All targets in OG5_127100
Brugia malayi Proteasome A-type and B-type family protein Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma mansoni proteasome subunit beta 1 (T01 family) Get druggable targets OG5_127834 All targets in OG5_127834
Mycobacterium leprae proteasome (beta subunit) PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma brucei gambiense proteasome beta 6 subunit,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Mycobacterium ulcerans proteasome PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Neospora caninum Proteasome (Prosome, macropain) subunit, beta type, 1, related Get druggable targets OG5_127700 All targets in OG5_127700
Cryptosporidium hominis 20S proteasome beta subunit D2 (PBD2) Get druggable targets OG5_127700 All targets in OG5_127700
Babesia bovis proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium falciparum proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127100 All targets in OG5_127100
Cryptosporidium parvum proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Echinococcus multilocularis proteasome (prosome, macropain) Get druggable targets OG5_127100 All targets in OG5_127100
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium yoelii proteasome subunit beta type 2 Get druggable targets OG5_127700 All targets in OG5_127700
Schistosoma mansoni proteasome subunit beta 2 (T01 family) Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium yoelii proteasome subunit beta type 1-related Get druggable targets OG5_127834 All targets in OG5_127834
Babesia bovis proteasome A-type and B-type family protein Get druggable targets OG5_127834 All targets in OG5_127834
Candida albicans endopeptidase required for mitosis and sporulation Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania infantum proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium falciparum proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma congolense proteasome beta 6 subunit Get druggable targets OG5_127834 All targets in OG5_127834
Schistosoma japonicum ko:K02737 20S proteasome subunit beta 5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium berghei proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Entamoeba histolytica probable proteasome subunit beta type 2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Toxoplasma gondii proteasome subunit beta type 2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta Get druggable targets OG5_127700 All targets in OG5_127700
Cryptosporidium parvum 20S proteasome beta subunit D2 (PBD2) , putative Get druggable targets OG5_127700 All targets in OG5_127700
Brugia malayi proteasome subunit beta type 2 Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania donovani proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania braziliensis proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans endopeptidase required for mitosis and sporulation Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania major proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Giardia lamblia Proteasome subunit beta type 2 Get druggable targets OG5_127700 All targets in OG5_127700
Loa Loa (eye worm) proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium falciparum proteasome subunit beta type-5 Get druggable targets OG5_127100 All targets in OG5_127100
Neospora caninum hypothetical protein Get druggable targets OG5_127834 All targets in OG5_127834
Toxoplasma gondii proteasome subunit beta type, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium knowlesi proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Toxoplasma gondii proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum proteasome subunit alpha type-5, putative proteasome (prosome, macropain) subunit, beta type, 5 160 aa 148 aa 23.0 %
Plasmodium falciparum proteasome subunit beta type-5 proteasome (prosome, macropain) subunit, beta type, 1 241 aa 194 aa 27.3 %
Trypanosoma brucei proteasome alpha 3 subunit, putative proteasome (prosome, macropain) subunit, beta type, 2 176 aa 146 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0077 0.5699 0.5699
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0077 0.5699 0.5699
Trypanosoma brucei proteasome beta 6 subunit 0.0077 0.5699 0.5699
Loa Loa (eye worm) proteasome subunit beta type 1 0.0077 0.5699 0.5699
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0099 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0099 1 1
Brugia malayi proteasome subunit beta type 1 0.0077 0.5699 0.5699
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0077 0.5699 0.5699
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0099 1 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0099 1 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0077 0.5699 0.5699
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0077 0.5699 0.5699
Mycobacterium ulcerans proteasome PrcB 0.0099 1 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0099 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0099 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0077 0.5699 0.5699
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0099 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0077 0.5699 0.5699
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0077 0.5699 0.5699
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0099 1 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0077 0.5699 0.5699
Giardia lamblia Proteasome subunit beta type 1 0.0077 0.5699 0.5699
Echinococcus multilocularis proteasome (prosome, macropain) 0.0099 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0099 1 1
Echinococcus granulosus proteasome prosome macropain 0.0099 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0099 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0099 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0099 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0099 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0077 0.5699 0.5699
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0077 0.5699 0.5699
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0099 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of NFkappaB in HEK293 cells incubated for 1 hr prior to TNF-alpha challenge measured after 3 hrs by luciferase reporter gene assay relative to control ChEMBL. No reference
IC50 (binding) Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay ChEMBL. No reference
IC50 (binding) > 1000 nM Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay ChEMBL. No reference
IC50 (binding) > 10000 nM Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay ChEMBL. No reference
IC50 (binding) > 10000 nM Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay ChEMBL. No reference

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

No literature references available for this target.

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