Detailed information for compound 1732120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 677.701 | Formula: C34H39N5O10
  • H donors: 8 H acceptors: 10 LogP: -0.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: C/C=C\NC(=O)[C@H]1NC(=O)[C@H](CC(=O)N)CC(=O)[C@H](Cc2cc(c3c4c([C@@]([C@@H]1O)(O)C(=O)N4)ccc3)c(O)cc2)NC(=O)C(=O)[C@H](CC)C
  • InChi: 1S/C34H39N5O10/c1-4-11-36-31(46)27-29(44)34(49)21-8-6-7-19(26(21)39-33(34)48)20-12-17(9-10-23(20)40)13-22(37-32(47)28(43)16(3)5-2)24(41)14-18(15-25(35)42)30(45)38-27/h4,6-12,16,18,22,27,29,40,44,49H,5,13-15H2,1-3H3,(H2,35,42)(H,36,46)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t16-,18-,22-,27-,29+,34-/m0/s1
  • InChiKey: AFHGEWVXXQPUJF-JDBYEFRYSA-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 proteasome (prosome, macropain) subunit, beta type, 1 Starlite/ChEMBL References
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 5 Starlite/ChEMBL References
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma japonicum ko:K02737 20S proteasome subunit beta 5, putative 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
Trypanosoma congolense proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma brucei proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Loa Loa (eye worm) proteasome subunit beta type 2 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
Leishmania donovani proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei gambiense proteasome beta 6 subunit,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Brugia malayi proteasome subunit beta type 2 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
Plasmodium knowlesi proteasome subunit beta type-5, putative 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
Echinococcus multilocularis proteasome (prosome, macropain) 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
Trypanosoma brucei proteasome beta 6 subunit Get druggable targets OG5_127834 All targets in OG5_127834
Cryptosporidium parvum 20S proteasome beta subunit D2 (PBD2) , putative Get druggable targets OG5_127700 All targets in OG5_127700
Entamoeba histolytica proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Echinococcus granulosus proteasome prosome macropain subunit beta Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania mexicana proteasome beta 2 subunit, putative 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 cruzi proteasome subunit beta type-5, 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
Candida albicans proteasome subunit 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
Brugia malayi proteasome subunit beta type 1 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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 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
Toxoplasma gondii proteasome subunit beta type, putative Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma cruzi 20S proteasome subunit Get druggable targets OG5_127700 All targets in OG5_127700
Leishmania donovani proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Entamoeba histolytica proteasome subunit beta type 5 precursor, 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
Plasmodium yoelii proteasome subunit beta type 1-related 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
Plasmodium falciparum proteasome subunit beta type-5 Get druggable targets OG5_127100 All targets in OG5_127100
Giardia lamblia Proteasome subunit beta type 2 Get druggable targets OG5_127700 All targets in OG5_127700
Theileria parva proteasome subunit beta type 5, 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
Neospora caninum Proteasome (Prosome, macropain) subunit, beta type, 1, related 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 berghei proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium vivax proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127834 All targets in OG5_127834
Loa Loa (eye worm) proteasome A-type and B-type family protein 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
Brugia malayi Proteasome A-type and B-type family protein Get druggable targets OG5_127100 All targets in OG5_127100
Mycobacterium ulcerans proteasome PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus granulosus proteasome prosome macropain 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-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma congolense proteasome beta 6 subunit 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
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
Candida albicans proteasome subunit 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
Trypanosoma cruzi proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania infantum proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta Get druggable targets OG5_127834 All targets in OG5_127834
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. Get druggable targets OG5_127100 All targets in OG5_127100
Babesia bovis proteasome A-type and B-type family protein 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 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
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
Leishmania donovani proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Candida albicans proteasome subunit 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
Leishmania braziliensis proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Mycobacterium leprae proteasome (beta subunit) PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Babesia bovis proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Schistosoma mansoni proteasome subunit beta 1 (T01 family) Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania major proteasome beta 2 subunit, 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
Loa Loa (eye worm) proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Toxoplasma gondii proteasome subunit beta type 1, 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
Leishmania mexicana proteasome beta 5 subunit, putative 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
Neospora caninum hypothetical protein Get druggable targets OG5_127834 All targets in OG5_127834
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma brucei 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
Theileria parva proteasome beat subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania infantum proteasome beta 2 subunit, putative Get druggable targets OG5_127700 All targets in OG5_127700
Candida albicans endopeptidase required for mitosis and sporulation 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
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 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
Theileria parva 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 falciparum proteasome subunit beta type-2, putative Get druggable targets OG5_127700 All targets in OG5_127700
Plasmodium berghei proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania braziliensis proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta Get druggable targets OG5_127700 All targets in OG5_127700
Trypanosoma brucei gambiense proteasome beta 5 subunit, putative 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
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum proteasome subunit beta type-5 proteasome (prosome, macropain) subunit, beta type, 1 241 aa 194 aa 27.3 %
Plasmodium falciparum proteasome subunit alpha type-5, putative proteasome (prosome, macropain) subunit, beta type, 5 160 aa 148 aa 23.0 %
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
Loa Loa (eye worm) 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
Echinococcus multilocularis proteasome (prosome, macropain) 0.0099 1 1
Brugia malayi proteasome subunit beta type 1 0.0077 0.5699 0.5699
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0077 0.5699 0.5699
Echinococcus granulosus proteasome prosome macropain subunit beta 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
Toxoplasma gondii 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
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0099 1 1
Mycobacterium ulcerans proteasome PrcB 0.0099 1 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0099 1 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0099 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0099 1 0.5
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0077 0.5699 0.5699
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0077 0.5699 0.5699
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0099 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0077 0.5699 0.5699
Plasmodium vivax 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 5 subunit, putative 0.0099 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0099 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.0077 0.5699 0.5699
Giardia lamblia Proteasome subunit beta type 1 0.0077 0.5699 0.5699
Toxoplasma gondii proteasome subunit beta type, putative 0.0099 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0099 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0099 1 1
Echinococcus granulosus proteasome prosome macropain 0.0099 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0099 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0099 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0099 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.4 nM Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay ChEMBL. 23540790
IC50 (binding) = 60 nM Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay ChEMBL. 23540790
IC50 (binding) = 200 nM Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay ChEMBL. 23540790
Ki (binding) = 2.3 nM Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay ChEMBL. 23540790

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.