Detailed information for compound 922299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 694.817 | Formula: C43H42N4O5
  • H donors: 4 H acceptors: 4 LogP: 6.08 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C1=C(C)c2c(C1)cccc2)C)N[C@H](C(=O)[C@@]1(C)CO1)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C43H42N4O5/c1-26-33-14-8-7-13-31(33)22-35(26)41(50)45-27(2)40(49)47-38(23-32-24-44-36-16-10-9-15-34(32)36)42(51)46-37(39(48)43(3)25-52-43)21-28-17-19-30(20-18-28)29-11-5-4-6-12-29/h4-20,24,27,37-38,44H,21-23,25H2,1-3H3,(H,45,50)(H,46,51)(H,47,49)/t27-,37+,38+,43-/m1/s1
  • InChiKey: XYEQVKFUJMXIHQ-PGUCRUHCSA-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, 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania mexicana proteasome beta 5 subunit, 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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit 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
Giardia lamblia Proteasome subunit beta type 5 precursor 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
Brugia malayi Proteasome A-type and B-type family protein 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
Echinococcus granulosus proteasome prosome macropain 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
Leishmania braziliensis proteasome beta 5 subunit, 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
Theileria parva proteasome subunit beta type 5, 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
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
Candida albicans proteasome subunit 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
Babesia bovis proteasome epsilon subunit, 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
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
Plasmodium falciparum proteasome subunit beta type-5 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
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
Plasmodium vivax 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
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 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 proteasome subunit beta type-5, 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
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
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.5835 0.5835
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Echinococcus multilocularis ATP binding cassette sub family B 0.0032 0.143 0.143
Schistosoma mansoni multidrug resistance protein 0.0032 0.1459 0.1459
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0032 0.1459 0.1459
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0032 0.1459 0.1459
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0032 0.1459 0.1459
Leishmania major proteasome beta 5 subunit, putative 0.0086 0.5835 0.5835
Brugia malayi Proteasome A-type and B-type family protein 0.0086 0.5835 0.5835
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0.5835 0.5835
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0032 0.1459 0.25
Trypanosoma brucei oligopeptidase b 0.0055 0.3271 0.3271
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0055 0.3271 0.3271
Echinococcus multilocularis prolyl endopeptidase 0.0137 1 1
Mycobacterium ulcerans proteasome PrcB 0.0086 0.5835 1
Entamoeba histolytica P-glyco protein 6, putative 0.0032 0.1459 0.25
Loa Loa (eye worm) hypothetical protein 0.0032 0.143 0.143
Trypanosoma cruzi prolyl endopeptidase 0.0137 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0137 1 1
Schistosoma mansoni multidrug resistance protein 0.0032 0.1459 0.1459
Loa Loa (eye worm) hypothetical protein 0.0032 0.1459 0.1459
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0032 0.1459 0.1459
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0055 0.3271 0.3271
Trichomonas vaginalis abcb9, putative 0.0032 0.1459 0.25
Entamoeba histolytica P-glycoprotein-5 0.0032 0.1459 0.25
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Loa Loa (eye worm) multidrug resistance protein 3 0.0032 0.1459 0.1459
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 0.5835 0.5835
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.5835 0.5835
Schistosoma mansoni multidrug resistance protein 0.0032 0.1459 0.1459
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0.5835 1
Entamoeba histolytica P-glycoprotein-2 0.0032 0.1459 0.25
Trichomonas vaginalis ABC transporter, putative 0.0032 0.1459 0.25
Plasmodium vivax multidrug resistance protein 1, putative 0.0032 0.1459 0.25
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Brugia malayi multidrug resistance protein 3 0.0032 0.1459 0.1459
Plasmodium falciparum multidrug resistance protein 1 0.0032 0.1459 0.25
Trypanosoma brucei prolyl endopeptidase 0.0137 1 1
Trichomonas vaginalis ABC transporter, putative 0.0032 0.1459 0.25
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0032 0.1459 0.25
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0137 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0032 0.1459 0.1459
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0.5835 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0032 0.143 0.143
Echinococcus granulosus prolyl endopeptidase 0.0137 1 1
Echinococcus granulosus proteasome prosome macropain 0.0086 0.5835 0.5835
Trichomonas vaginalis abcb9, putative 0.0032 0.1459 0.25
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0123 0.8828 1
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0.5835 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0.5835 0.5939
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0032 0.1459 0.25
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0.5835 1
Schistosoma mansoni smdr2 0.0032 0.1459 0.1459
Trypanosoma cruzi oligopeptidase b 0.0055 0.3271 0.3271
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0032 0.1459 0.1459
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 0.5835 0.5835
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0.5835 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1459 0.1459
Entamoeba histolytica P-glycoprotein-2, putative 0.0032 0.1459 0.25
Trichomonas vaginalis taga, putative 0.0032 0.1459 0.25
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0032 0.1459 0.25
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0032 0.1459 0.1459
Brugia malayi ABC transporter family protein 0.0032 0.1459 0.1459
Echinococcus granulosus multidrug resistance protein 1 0.0023 0.0664 0.0664
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 0.5835 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Echinococcus granulosus multidrug resistance protein 1 0.0032 0.1459 0.1459
Entamoeba histolytica P-glycoprotein-1 0.0032 0.1459 0.25
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0032 0.1459 0.25
Trypanosoma cruzi oligopeptidase b 0.0055 0.3271 0.3271
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0055 0.3271 0.3271
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0032 0.1459 0.25
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 0.5835 0.5835
Onchocerca volvulus 0.0032 0.1459 0.1459
Mycobacterium tuberculosis Probable peptidase 0.0055 0.3271 0.2459
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0023 0.0664 0.1139
Toxoplasma gondii prolyl endopeptidase 0.0137 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0032 0.1459 0.1459
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0055 0.3271 0.3271
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Entamoeba histolytica P-glycoprotein-2 0.0032 0.1459 0.25
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0055 0.3271 0.2459
Trichomonas vaginalis abcb9, putative 0.0032 0.1459 0.25
Echinococcus granulosus multidrug resistance protein 1 0.0032 0.1459 0.1459
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0137 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0137 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0032 0.1459 0.1459
Trypanosoma brucei prolyl oligopeptidase, putative 0.0055 0.3271 0.3271
Echinococcus multilocularis multidrug resistance protein 1 0.0023 0.0664 0.0664
Trichomonas vaginalis ABC transporter, putative 0.0032 0.1459 0.25
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0032 0.1459 0.25
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 0.5835 0.5835
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0032 0.1459 0.1459
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Leishmania major p-glycoprotein 0.0032 0.1459 0.1459
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0032 0.1459 0.1459
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0032 0.1459 0.1459
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0032 0.1459 0.5
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0032 0.1459 0.1459
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0032 0.1459 0.25
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0032 0.1459 0.1459
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0032 0.1459 0.25
Echinococcus multilocularis multidrug resistance protein 1 0.0032 0.1459 0.1459
Trichomonas vaginalis ABC transporter, putative 0.0032 0.1459 0.25
Echinococcus granulosus multidrug resistance protein 1 0.0023 0.0664 0.0664
Echinococcus granulosus multidrug resistance protein 1 0.0032 0.1459 0.1459
Loa Loa (eye worm) hypothetical protein 0.0137 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0032 0.1459 0.25
Leishmania major oligopeptidase b 0.0055 0.3271 0.3271

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 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.