Detailed information for compound 2203663

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 620.379 | Formula: C39H49BN2O4
  • H donors: 2 H acceptors: 2 LogP: 8.51 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](B1OC2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)NC(=O)[C@@H](NC(=O)[C@H]1CCCc2c1cccc2)Cc1ccc2c(c1)cccc2)C
  • InChi: InChI=1S/C39H49BN2O4/c1-24(2)19-35(40-45-34-23-29-22-33(38(29,3)4)39(34,5)46-40)42-37(44)32(21-25-17-18-26-11-6-7-13-28(26)20-25)41-36(43)31-16-10-14-27-12-8-9-15-30(27)31/h6-9,11-13,15,17-18,20,24,29,31-35H,10,14,16,19,21-23H2,1-5H3,(H,41,43)(H,42,44)/t29-,31-,32-,33-,34?,35-,39-/m0/s1
  • InChiKey: QZEZPWVBBFUEMR-KMOWRELLSA-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
Cryptosporidium parvum Pre2p/proteasome subunit beta type 5; NTN hydrolase fold 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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 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
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 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 proteasome subunit beta type-5, putative 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
Leishmania infantum proteasome beta 5 subunit, putative 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 mansoni proteasome catalytic subunit 3 (T01 family) 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
Leishmania braziliensis proteasome beta 5 subunit, 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
Brugia malayi Proteasome A-type and B-type family protein 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
Candida albicans proteasome subunit 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
Theileria parva proteasome subunit beta type 5, putative 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
Trypanosoma brucei gambiense proteasome beta 5 subunit, 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
Entamoeba histolytica proteasome subunit beta type 5 precursor, 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
Trypanosoma cruzi 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
Plasmodium vivax proteasome subunit beta type-5, 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
Trypanosoma congolense 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
Echinococcus multilocularis proteasome (prosome, macropain) 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 mexicana proteasome beta 5 subunit, 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
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
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0174 0.0183
Echinococcus multilocularis dihydrofolate reductase 0.0782 0.9109 0.9107
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0088 0.0591 0.0573
Brugia malayi hypothetical protein 0.005 0.0129 0.006
Schistosoma mansoni dihydrofolate reductase 0.0782 0.9109 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0088 0.0591 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.054 0.0593
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.0591 0.0023
Echinococcus granulosus lamin dm0 0.0085 0.0559 0.0594
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0.0571 0.0684
Echinococcus granulosus proteasome prosome macropain 0.0086 0.0571 0.0607
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.0848 0.0534
Leishmania major mitochondrial DNA polymerase beta 0.0313 0.3357 0.4781
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0783 0.0784
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0.0571 0.0175
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 0.0571 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0571 0.6513 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0088 0.0591 0.0417
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0.0571 0.0395
Leishmania major proteasome beta 5 subunit, putative 0.0086 0.0571 0.0175
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.0591 0.0023
Brugia malayi hypothetical protein 0.0077 0.0465 0.0433
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0072 0.0404 0.0025
Echinococcus multilocularis thymidylate synthase 0.0217 0.2175 0.216
Schistosoma mansoni microtubule-associated protein tau 0.0691 0.7983 0.871
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0072 0.0404 0.0025
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.0571 0.0799
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0109 0.0848 0.083
Echinococcus granulosus lamin 0.0085 0.0559 0.0594
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0088 0.0591 0.0207
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0103 0.0781 0.1123
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.1539 0.1484
Brugia malayi Melibiase family protein 0.0072 0.0404 0.0365
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0148 0.1333 0.1979
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0313 0.3357 0.5113
Brugia malayi Dihydrofolate reductase 0.0782 0.9109 1
Brugia malayi thymidylate synthase 0.0217 0.2175 0.2325
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0571 0.6513 1
Echinococcus granulosus microtubule associated protein 2 0.0691 0.7983 0.8762
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0046 0.0075 0.0082
Loa Loa (eye worm) hypothetical protein 0.0103 0.0783 0.086
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0088 0.0591 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0103 0.0781 0.0631
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0571 0.6513 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0783 0.086
Chlamydia trachomatis dihydrofolate reductase 0.0782 0.9109 1
Echinococcus multilocularis lamin 0.0085 0.0559 0.0541
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.0848 0.0534
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 0.0571 0.0799
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0465 0.0635
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0109 0.0848 0.083
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0382 0.034
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.022 0.0221
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0217 0.2175 0.2054
Brugia malayi Intermediate filament tail domain containing protein 0.0085 0.0559 0.0536
Loa Loa (eye worm) hypothetical protein 0.0088 0.0591 0.0648
Loa Loa (eye worm) hypothetical protein 0.0085 0.0559 0.0614
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0313 0.3357 0.5113
Loa Loa (eye worm) hypothetical protein 0.0077 0.0465 0.0511
Brugia malayi Proteasome A-type and B-type family protein 0.0086 0.0571 0.055
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0425 0.0446
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0313 0.3357 0.5113
Mycobacterium ulcerans hypothetical protein 0.0165 0.1539 0.1133
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 0.0571 0.0627
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0465 0.0635
Echinococcus granulosus dihydrofolate reductase 0.0782 0.9109 1
Toxoplasma gondii melibiase subfamily protein 0.0109 0.0848 0.1118
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0.0571 0.4445
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0.0571 1
Brugia malayi intermediate filament protein 0.0085 0.0559 0.0536
Echinococcus granulosus intermediate filament protein 0.0085 0.0559 0.0594
Loa Loa (eye worm) hypothetical protein 0.0041 0.0019 0.0021
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0571 0.6513 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0088 0.0591 0.0629
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 0.0571 0.0553
Toxoplasma gondii LsmAD domain-containing protein 0.0077 0.0465 0.0518
Loa Loa (eye worm) thymidylate synthase 0.0217 0.2175 0.2388
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0.0571 0.0395
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0571 0.6513 1
Loa Loa (eye worm) intermediate filament protein 0.0085 0.0559 0.0614
Mycobacterium ulcerans thymidylate synthase 0.0217 0.2175 0.1878
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0088 0.0591 0.0207
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0425 0.0406
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0782 0.9109 1
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0.0571 0.0175
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.0848 0.0534
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.0591 0.0714
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0217 0.2175 0.2199
Schistosoma mansoni intermediate filament proteins 0.0085 0.0559 0.0203
Loa Loa (eye worm) dihydrofolate reductase 0.0782 0.9109 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0088 0.0591 0.0239
Schistosoma mansoni lamin 0.0085 0.0559 0.0203
Brugia malayi Probable ClpP-like protease 0.0088 0.0591 0.0571
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.0571 0.0799
Onchocerca volvulus 0.0217 0.2175 1
Brugia malayi dihydrofolate reductase family protein 0.0782 0.9109 1
Echinococcus multilocularis microtubule associated protein 2 0.0691 0.7983 0.798
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0782 0.9109 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.0591 0.0714
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0109 0.0848 0.0912
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0217 0.2175 0.2199
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0085 0.0559 0.0614
Echinococcus multilocularis musashi 0.0085 0.0559 0.0541
Loa Loa (eye worm) hypothetical protein 0.0071 0.0382 0.0419
Schistosoma mansoni lamin 0.0085 0.0559 0.0203
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0425 0.0049
Schistosoma mansoni hypothetical protein 0.0074 0.0425 0.0049
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.022 0.0201
Echinococcus multilocularis lamin dm0 0.0085 0.0559 0.0541
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0781 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.1333 0.1435
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0571 0.6513 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.0848 0.0534
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0783 0.0784
Brugia malayi hypothetical protein 0.0103 0.0781 0.0782
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0465 0.0635
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 0.0571 0.0217
Echinococcus granulosus thymidylate synthase 0.0217 0.2175 0.2372
Brugia malayi hypothetical protein 0.0074 0.0425 0.0388
Loa Loa (eye worm) hypothetical protein 0.0072 0.0404 0.0443
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0782 0.9109 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.1333 0.1979

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.79 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) = 6.12 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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