Detailed information for compound 922689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.73 | Formula: C32H45N5O6
  • H donors: 4 H acceptors: 4 LogP: 3.21 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC1CCCCC1)Cc1c[nH]c2c1cccc2)C)CN1CCOCC1
  • InChi: 1S/C32H45N5O6/c1-21(34-28(38)19-37-12-14-42-15-13-37)30(40)36-27(17-23-18-33-25-11-7-6-10-24(23)25)31(41)35-26(29(39)32(2)20-43-32)16-22-8-4-3-5-9-22/h6-7,10-11,18,21-22,26-27,33H,3-5,8-9,12-17,19-20H2,1-2H3,(H,34,38)(H,35,41)(H,36,40)/t21-,26+,27+,32-/m1/s1
  • InChiKey: FMJXPOZPHSABSV-LCFAYYECSA-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, 10 Starlite/ChEMBL References
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 8 Starlite/ChEMBL References
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 9 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
Mycobacterium leprae proteasome (beta subunit) PrcB 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 berghei 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
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
Plasmodium knowlesi 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
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
Mycobacterium ulcerans proteasome PrcB 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
Cryptosporidium hominis hypothetical 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
Loa Loa (eye worm) proteasome A-type and B-type family 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
Trypanosoma cruzi 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
Babesia bovis proteasome epsilon 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
Plasmodium falciparum proteasome subunit beta type-5 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
Trypanosoma brucei proteasome subunit beta type-5, 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
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, 9 219 aa 199 aa 27.1 %
Toxoplasma gondii proteasome subunit beta type 1, putative proteasome (prosome, macropain) subunit, beta type, 8 272 aa 251 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0558 0.058 0.0616
Brugia malayi nuclear receptor NHR-88 0.0558 0.058 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0558 0.058 0.0616
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0558 0.058 0.0642
Schistosoma mansoni retinoic acid receptor RXR 0.4853 0.9029 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0558 0.058 0.0616
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0558 0.058 0.0687
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0558 0.058 0.0642
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0558 0.058 0.0616
Onchocerca volvulus Bile acid receptor homolog 0.0558 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.4789 0.8902 0.945
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0558 0.058 0.0687
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0558 0.058 0.0687
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0295 0.0062 0.0074
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Loa Loa (eye worm) nuclear receptor nhr-7B 0.5052 0.942 1
Brugia malayi hypothetical protein 0.0295 0.0062 0.0066
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Brugia malayi steroid hormone receptor 0.0558 0.058 0.0616
Loa Loa (eye worm) hypothetical protein 0.0295 0.0062 0.0066
Loa Loa (eye worm) hypothetical protein 0.0295 0.0062 0.0066
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Echinococcus multilocularis FTZ F1 alpha 0.0558 0.058 0.0687
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0295 0.0062 0.0069
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0558 0.058 0.0616
Brugia malayi ecdysteroid receptor 0.0558 0.058 0.0616
Schistosoma mansoni nuclear hormone receptor 0.0558 0.058 0.0642
Schistosoma mansoni RAR-like nuclear receptor 0.0558 0.058 0.0642
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0558 0.058 0.0687
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0295 0.0062 0.0066
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0558 0.058 0.0616
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0558 0.058 0.0687
Brugia malayi nuclear receptor RXR 0.0295 0.0062 0.0066
Loa Loa (eye worm) steroid hormone receptor 0.0558 0.058 0.0616
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0295 0.0062 0.0069
Echinococcus granulosus ecdysone induced protein 78C 0.0558 0.058 0.0642
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0558 0.058 0.0642
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0558 0.058 0.0642
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0295 0.0062 0.0069
Echinococcus multilocularis ecdysone induced protein 78C 0.0558 0.058 0.0687
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0558 0.058 0.0616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0558 0.058 0.0616
Echinococcus granulosus FTZ F1 alpha 0.0558 0.058 0.0642
Loa Loa (eye worm) hypothetical protein 0.0295 0.0062 0.0066
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0558 0.058 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0558 0.058 0.0616
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0558 0.058 0.0642
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0558 0.058 0.0642
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0558 0.058 0.0642
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0558 0.058 0.0642
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0558 0.058 0.0616
Onchocerca volvulus 0.0558 0.058 0.058
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0558 0.058 0.0616
Echinococcus granulosus retinoic acid receptor rxr beta a 0.4853 0.9029 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0558 0.058 0.0616
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0558 0.058 0.0642
Schistosoma mansoni coup transcription factor 0.0558 0.058 0.0642
Brugia malayi Nuclear hormone receptor-like 1 0.0558 0.058 0.0616
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0558 0.058 0.0642
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0558 0.058 0.0616
Onchocerca volvulus Protein ultraspiracle homolog 0.0558 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0558 0.058 0.0616
Brugia malayi Steroid receptor seven-up type 2 0.0558 0.058 0.0616
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0558 0.058 0.0642
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0558 0.058 0.0616
Echinococcus multilocularis thyroid hormone receptor alpha 0.0558 0.058 0.0687
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0558 0.058 0.0687
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0558 0.058 0.0642
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0558 0.058 0.0616
Loa Loa (eye worm) hypothetical protein 0.0295 0.0062 0.0066
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Brugia malayi Nuclear hormone receptor-like 1 0.0295 0.0062 0.0066
Brugia malayi photoreceptor-specific nuclear receptor 0.0558 0.058 0.0616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0558 0.058 0.0616
Brugia malayi nuclear hormone receptor 0.5052 0.942 1
Brugia malayi nuclear hormone receptor 0.0558 0.058 0.0616
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.4558 0.8449 1
Schistosoma mansoni thyroid hormone receptor 0.0558 0.058 0.0642
Loa Loa (eye worm) hypothetical protein 0.0295 0.0062 0.0066
Schistosoma mansoni steroid hormone receptor ad4bp 0.0558 0.058 0.0642
Brugia malayi hypothetical protein 0.0295 0.0062 0.0066
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0558 0.058 0.0616
Brugia malayi Nuclear hormone receptor-like 1 0.0295 0.0062 0.0066
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0558 0.058 0.0616
Loa Loa (eye worm) hypothetical protein 0.0558 0.058 0.0616
Schistosoma mansoni thyroid hormone receptor 0.0558 0.058 0.0642

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32 nM Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry ChEMBL. 25006746
IC50 (binding) = 0.059 uM Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry ChEMBL. 25006746
IC50 (binding) = 6.2 uM Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry ChEMBL. 25006746
IC50 (binding) > 10 uM Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry ChEMBL. 25006746
IC50 (binding) > 10 uM Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry ChEMBL. 25006746
IC50 (binding) > 10 uM Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry ChEMBL. 25006746

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.