Detailed information for compound 1920819

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.253 | Formula: C16H20BrN3O2
  • H donors: 1 H acceptors: 3 LogP: 1.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)CCn1cc(Br)c2c(c1=O)cccn2)C
  • InChi: 1S/C16H20BrN3O2/c1-11(2)5-8-18-14(21)6-9-20-10-13(17)15-12(16(20)22)4-3-7-19-15/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,21)
  • InChiKey: KBCCCMSXXWIVPH-UHFFFAOYSA-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, 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis proteasome beta 5 subunit, 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
Leishmania mexicana proteasome beta 5 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
Plasmodium vivax proteasome subunit beta type-5, 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
Plasmodium knowlesi proteasome subunit beta type-5, 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
Leishmania donovani 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
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 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
Theileria parva proteasome subunit beta type 5, 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
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
Echinococcus multilocularis proteasome (prosome, macropain) 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
Schistosoma japonicum ko:K02737 20S proteasome subunit beta 5, 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
Mycobacterium leprae proteasome (beta subunit) PrcB 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
Candida albicans proteasome subunit 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
Mycobacterium ulcerans proteasome PrcB 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
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 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
Cryptosporidium hominis hypothetical protein 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 granulosus proteasome prosome macropain 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

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
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0 0.5
Loa Loa (eye worm) hypothetical protein 0.037 1 1
Schistosoma mansoni vesicular acetylcholine transporter 0.0222 0.4793 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.363 0.363
Mycobacterium ulcerans proteasome PrcB 0.0086 0 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0 0.5
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0222 0.4793 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0222 0.4793 1
Leishmania major C-8 sterol isomerase-like protein 0.037 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.037 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 0 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.0222 0.4793 0.4793
Trypanosoma brucei C-8 sterol isomerase, putative 0.037 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0222 0.4793 0.4793
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0222 0.4793 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of trypsin-like activity of 20S proteasome in human erythrocytes using Boc-Leu-Arg-Arg-AMC as substrate by fluorescence assay ChEMBL. 24946214
Inhibition (binding) = 44 % Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate at 20 uM by fluorescence assay relative to control ChEMBL. 24946214
Ki (binding) Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay ChEMBL. 24946214
Ki (binding) = 0.08 uM Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay ChEMBL. 24946214

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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