Detailed information for compound 2188412

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.3 | Formula: C30H39BN2O4
  • H donors: 2 H acceptors: 2 LogP: 5.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H](B1OC2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)Cc1ccc(cc1)C)Cc1ccccc1
  • InChi: InChI=1S/C30H39BN2O4/c1-19-11-13-22(14-12-19)16-27(31-36-26-18-23-17-25(29(23,3)4)30(26,5)37-31)33-28(35)24(32-20(2)34)15-21-9-7-6-8-10-21/h6-14,23-27H,15-18H2,1-5H3,(H,32,34)(H,33,35)/t23-,24-,25-,26?,27-,30-/m0/s1
  • InChiKey: IVJQBZDNBUPZOQ-DHOOOEQLSA-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, 5 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi proteasome subunit beta type-5, 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
Echinococcus granulosus proteasome prosome macropain Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma cruzi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Mycobacterium ulcerans proteasome PrcB 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
Plasmodium falciparum proteasome subunit beta type-5 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
Leishmania infantum proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium knowlesi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) Get druggable targets OG5_127100 All targets in OG5_127100
Toxoplasma gondii proteasome subunit beta type, putative Get druggable targets OG5_127100 All targets in OG5_127100
Giardia lamblia Proteasome subunit beta type 5 precursor Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma brucei gambiense proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Mycobacterium leprae proteasome (beta subunit) PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania mexicana proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
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_127100 All targets in OG5_127100
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium yoelii proteosome PSMB5/8 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
Leishmania braziliensis proteasome beta 5 subunit, 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
Brugia malayi Proteasome A-type and B-type family protein Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit 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
Candida albicans proteasome subunit 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
Neospora caninum Family T1, proteasome beta subunit, threonine peptidase, related Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus multilocularis proteasome (prosome, macropain) 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
Theileria parva 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0061 0.54 0.54
Echinococcus multilocularis tar DNA binding protein 0.0061 0.54 0.6376
Loa Loa (eye worm) RNA binding protein 0.0061 0.54 0.54
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0.8148 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.54 0.6376
Echinococcus multilocularis GPCR, family 2 0.0033 0.2196 0.2593
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.8468 1
Brugia malayi RNA binding protein 0.0061 0.54 0.54
Schistosoma mansoni hypothetical protein 0.0033 0.2196 0.2593
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.2196 0.2593
Schistosoma mansoni hypothetical protein 0.0033 0.2196 0.2593
Brugia malayi TAR-binding protein 0.0061 0.54 0.54
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.54 0.54
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 0.8148 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0.8148 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.54 0.6376
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.2196 0.2196
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0.8148 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0086 0.8148 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0.8148 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.6388 0.6388
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.2196 0.2593
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 0.8148 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.0086 0.8148 0.8148
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.8468 0.8468
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.6388 0.6388
Mycobacterium ulcerans proteasome PrcB 0.0086 0.8148 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.2196 0.2593
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.8468 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 0.8148 0.9622
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.8468 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.54 0.54
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0.8148 0.5
Echinococcus granulosus proteasome prosome macropain 0.0086 0.8148 0.9622
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.8148 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.54 0.6376
Brugia malayi Latrophilin receptor protein 2 0.0033 0.2196 0.2196
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0.8148 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.54 0.6376
Schistosoma mansoni tar DNA-binding protein 0.0061 0.54 0.6376
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.8468 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.8468 1
Echinococcus granulosus GPCR family 2 0.0033 0.2196 0.2593
Schistosoma mansoni hypothetical protein 0.0033 0.2196 0.2593
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.2196 0.2593
Schistosoma mansoni hypothetical protein 0.0033 0.2196 0.2593
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.2196 0.2196
Loa Loa (eye worm) hypothetical protein 0.0103 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.8148 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.8468 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 0.8148 0.8148
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.8468 0.8468
Schistosoma mansoni hypothetical protein 0.007 0.6388 0.7543
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 0.8148 0.9622
Loa Loa (eye worm) hypothetical protein 0.0033 0.2196 0.2196
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0.8148 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.8468 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.54 0.6376

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.44 Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis ChEMBL. 27117691
IC50 (binding) = 2.73 nM Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis ChEMBL. 27117691

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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