Detailed information for compound 1780096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.175 | Formula: C16H22BN3O4
  • H donors: 3 H acceptors: 5 LogP: 0.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OB([C@@H](NC(=O)[C@@H](n1ccc2c(c1=O)cccn2)C)CC(C)C)O
  • InChi: 1S/C16H22BN3O4/c1-10(2)9-14(17(23)24)19-15(21)11(3)20-8-6-13-12(16(20)22)5-4-7-18-13/h4-8,10-11,14,23-24H,9H2,1-3H3,(H,19,21)/t11-,14-/m0/s1
  • InChiKey: IXCMFUUHZQXNIL-FZMZJTMJSA-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, 1 Starlite/ChEMBL References
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
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
Brugia malayi Proteasome A-type and B-type family protein 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
Plasmodium knowlesi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma cruzi proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma cruzi proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium vivax proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei gambiense proteasome beta 5 subunit, 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
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 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_127834 All targets in OG5_127834
Trypanosoma congolense 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
Loa Loa (eye worm) proteasome A-type and B-type family 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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127100 All targets in OG5_127100
Neospora caninum hypothetical protein Get druggable targets OG5_127834 All targets in OG5_127834
Theileria parva proteasome subunit beta type 5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Giardia lamblia Proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Babesia bovis proteasome A-type and B-type family protein Get druggable targets OG5_127834 All targets in OG5_127834
Mycobacterium ulcerans proteasome PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium falciparum proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Schistosoma japonicum ko:K02732 20S proteasome subunit beta 6, putative Get druggable targets OG5_127834 All targets in OG5_127834
Schistosoma mansoni proteasome subunit beta 1 (T01 family) Get druggable targets OG5_127834 All targets in OG5_127834
Toxoplasma gondii proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Schistosoma japonicum ko:K02737 20S proteasome subunit beta 5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit Get druggable targets OG5_127834 All targets in OG5_127834
Echinococcus granulosus proteasome prosome macropain 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
Trypanosoma brucei proteasome beta 6 subunit Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania major proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Cryptosporidium parvum proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania braziliensis proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Candida albicans proteasome subunit Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania infantum proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Toxoplasma gondii proteasome subunit beta type, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania donovani proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Loa Loa (eye worm) proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Entamoeba histolytica proteasome subunit beta type 1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium yoelii proteosome PSMB5/8 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
Leishmania mexicana proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium yoelii proteasome subunit beta type 1-related Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma congolense proteasome beta 6 subunit Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Theileria parva proteasome beat subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Leishmania donovani 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
Neospora caninum Family T1, proteasome beta subunit, threonine peptidase, related 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
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
Mycobacterium leprae proteasome (beta subunit) PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium knowlesi proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Cryptosporidium hominis proteasome subunit beta type 1 (20S proteasome alpha subunit F) (20S proteasome subunit beta-6) Get druggable targets OG5_127834 All targets in OG5_127834
Brugia malayi proteasome subunit beta type 1 Get druggable targets OG5_127834 All targets in OG5_127834
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium berghei proteasome subunit beta type-1, putative Get druggable targets OG5_127834 All targets in OG5_127834
Trypanosoma brucei gambiense proteasome beta 6 subunit,20S proteasome beta 6 subunit, putative Get druggable targets OG5_127834 All targets in OG5_127834
Echinococcus multilocularis proteasome (prosome, macropain) Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus granulosus proteasome prosome macropain subunit beta Get druggable targets OG5_127834 All targets in OG5_127834
Plasmodium falciparum proteasome subunit beta type-5 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
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 %
Plasmodium falciparum proteasome subunit beta type-5 proteasome (prosome, macropain) subunit, beta type, 1 241 aa 194 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0093 0.1068 0.0942
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0093 0.1068 0.0441
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0093 0.1068 0.1492
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0219 0.3417 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0093 0.1068 0.0441
Mycobacterium leprae Probable 5-methyltetrahydrofolate--homocystein methyltransferase MetH (Methionine synthase, vitamin-B12 dependent isozyme) (MS) 0.0195 0.2968 0.2869
Echinococcus granulosus dihydrofolate reductase 0.0572 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0093 0.1068 0.1068
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0071 0.0656 0.1578
Toxoplasma gondii proteasome subunit beta type, putative 0.0093 0.1068 0.2835
Brugia malayi Proteasome A-type and B-type family protein 0.0093 0.1068 0.0441
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0219 0.3417 1
Echinococcus granulosus proteasome prosome macropain 0.0093 0.1068 0.0441
Mycobacterium ulcerans B12-dependent methionine synthase 0.0195 0.2968 0.2869
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) 0.0043 0.0138 0.0138
Plasmodium falciparum proteasome subunit beta type-5 0.0093 0.1068 0.2835
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0043 0.0138 0.0138
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0093 0.1068 1
Schistosoma mansoni dihydrofolate reductase 0.0572 1 1
Brugia malayi Dihydrofolate reductase 0.0572 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0071 0.0656 0.1578
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0572 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0071 0.0656 0.1578
Chlamydia trachomatis dihydrofolate reductase 0.0572 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0093 0.1068 0.1492
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0219 0.3417 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0093 0.1068 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0093 0.1068 1
Mycobacterium ulcerans proteasome PrcB 0.0093 0.1068 0.0942
Echinococcus multilocularis proteasome (prosome, macropain) 0.0093 0.1068 0.0441
Echinococcus multilocularis dihydrofolate reductase 0.0572 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0572 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0219 0.3417 1
Leishmania major proteasome beta 5 subunit, putative 0.0093 0.1068 0.1492
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0572 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0219 0.3417 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0219 0.3417 1
Loa Loa (eye worm) dihydrofolate reductase 0.0572 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0093 0.1068 0.1492
Plasmodium vivax proteasome subunit beta type-5, putative 0.0093 0.1068 0.2835
Leishmania major methionine synthase, putative 0.0195 0.2968 0.8374

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of human 20S proteasome trypsin like activity using Boc-Leu-Leu-Arg-Arg-AMC as substrate at 20 uM measured over 10 mins by fluorescence assay ChEMBL. 23639651
Inhibition (binding) > 40 % Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate at 20 uM measured over 10 mins by fluorescence assay relative to control ChEMBL. 23639651
Inhibition (binding) = 100 % Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis at 20 uM after 10 mins by fluorometric analysis ChEMBL. 24561716
Ki (binding) = 1.34 uM Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay ChEMBL. 23639651
Ki (binding) = 1.34 uM Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis ChEMBL. 24561716
Ki (binding) = 13.6 uM Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay ChEMBL. 23639651

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.