Detailed information for compound 940805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.359 | Formula: C16H23NO3
  • H donors: 2 H acceptors: 3 LogP: -0.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@H](C(=O)CC(C(=O)O)Cc1ccccc1)N)C
  • InChi: 1S/C16H23NO3/c1-11(2)8-14(17)15(18)10-13(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,19,20)/t13?,14-/m1/s1
  • InChiKey: SGMZGZICZKFASN-ARLHGKGLSA-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
Rattus norvegicus Aminopeptidase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0184 0.1807 0.5
Toxoplasma gondii hypothetical protein 0.0237 0.2498 0.9188
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0091 0.0622 0.0584
Trypanosoma brucei hypothetical protein, conserved 0.0125 0.105 0.2042
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0255 0.2719 1
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0091 0.0622 0.2288
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0125 0.105 0.2563
Schistosoma mansoni tyrosine kinase 0.0065 0.0281 0.0242
Echinococcus granulosus tyrosine protein kinase Fyn 0.0065 0.0281 0.0281
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0255 0.2719 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0125 0.105 0.2042
Echinococcus granulosus muscleblind protein 0.015 0.1377 0.1377
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0065 0.0281 0.0242
Loa Loa (eye worm) hypothetical protein 0.0091 0.0622 0.0584
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0125 0.105 0.2042
Schistosoma mansoni nck2/grb4 0.0065 0.0281 0.0242
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0065 0.0281 0.0242
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0091 0.0622 0.1518
Schistosoma mansoni adapter molecule crk 0.0065 0.0281 0.0242
Schistosoma mansoni tyrosine kinase 0.0065 0.0281 0.0242
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0255 0.2719 0.6635
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0261 0.2806 0.6284
Echinococcus granulosus tyrosine protein kinase Lyn 0.0065 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0362 0.4098 0.4074
Trypanosoma cruzi hypothetical protein, conserved 0.0125 0.105 0.2042
Trypanosoma cruzi hypothetical protein, conserved 0.0125 0.105 0.2042
Echinococcus granulosus growth factor receptor bound protein 2 0.0822 1 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0255 0.2719 0.2689
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0362 0.4098 0.4074
Loa Loa (eye worm) acetyltransferase 0.0146 0.1319 0.1284
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0255 0.2719 0.2689
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0091 0.0622 0.2288
Trypanosoma cruzi protein farnesyltransferase, putative 0.0255 0.2719 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.1319 0.1284
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0125 0.105 0.2563
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0125 0.105 0.1014
Plasmodium vivax geranylgeranyltransferase, putative 0.0091 0.0622 0.1518
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0362 0.4098 1
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0125 0.105 0.1232
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0125 0.105 0.1014
Brugia malayi Muscleblind-like protein 0.015 0.1377 0.1342
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0255 0.2719 0.6032
Loa Loa (eye worm) hypothetical protein 0.0065 0.0281 0.0242
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0362 0.4098 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0065 0.0281 0.0242
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0125 0.105 0.105
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0065 0.0281 0.0242
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0286 0.3122 0.3095
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0255 0.2719 0.2689
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0065 0.0281 0.0242
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0237 0.2498 0.6096
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0261 0.2806 0.2777
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0261 0.2806 0.2777
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0125 0.105 0.2042
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0125 0.105 0.105
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0362 0.4098 0.4098
Brugia malayi Variant SH3 domain containing protein 0.0065 0.0281 0.0242
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0091 0.0622 0.1518
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0362 0.4098 0.4074
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0065 0.0281 0.0242
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.004 0.004
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.1319 0.1284
Trypanosoma cruzi protein farnesyltransferase, putative 0.0255 0.2719 1
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0125 0.105 0.1232
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0255 0.2719 0.6032
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0822 1 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0163 0.1547 0.3775
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0362 0.4098 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0286 0.3122 0.3095
Trypanosoma brucei lanosterol synthase 0.0184 0.1807 0.5653
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0255 0.2719 0.6635
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0286 0.3122 0.3095
Echinococcus granulosus NCK adaptor protein 0.0065 0.0281 0.0281
Echinococcus multilocularis growth factor receptor bound protein 2 0.0822 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0065 0.0281 0.0281
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0065 0.0281 0.0242
Brugia malayi Tyrosine-protein kinase abl-1 0.0065 0.0281 0.0242
Echinococcus granulosus tyrosine protein kinase Src42A 0.0065 0.0281 0.0281
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0065 0.0281 0.0242
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0065 0.0281 0.0242
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0255 0.2719 0.6635
Echinococcus granulosus leukotriene A 4 hydrolase 0.0286 0.3122 0.3122
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0255 0.2719 0.2719
Brugia malayi hypothetical protein 0.0256 0.2742 0.2713
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0065 0.0281 0.0281
Echinococcus multilocularis c src tyrosine kinase 0.0065 0.0281 0.0242
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0065 0.0281 0.0281
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0125 0.105 0.1014
Loa Loa (eye worm) hypothetical protein 0.015 0.1377 0.1342
Loa Loa (eye worm) hypothetical protein 0.015 0.1377 0.1342
Schistosoma mansoni tyrosine kinase 0.0065 0.0281 0.0242
Schistosoma mansoni tyrosine kinase 0.0065 0.0281 0.0242
Loa Loa (eye worm) SRC-1 0.0065 0.0281 0.0242
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0065 0.0281 0.0242
Echinococcus multilocularis NCK adaptor protein 0.0065 0.0281 0.0242
Giardia lamblia Prenyltransferase 0.0255 0.2719 0.6032
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0065 0.0281 0.0242
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0261 0.2806 0.2777
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0091 0.0622 0.0584
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0125 0.105 0.2042
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0125 0.105 0.2042
Schistosoma mansoni growth factor receptor-bound protein 0.0822 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0065 0.0281 0.0281
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.1267 0.1267
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.1319 0.1284
Trypanosoma cruzi lanosterol synthase, putative 0.0184 0.1807 0.5653
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0091 0.0622 0.1518
Leishmania major lanosterol synthase, putative 0.0092 0.0635 0.0064
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0362 0.4098 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0255 0.2719 0.6635
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0065 0.0281 0.0242
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.004 0.004
Brugia malayi Variant SH3 domain containing protein 0.0065 0.0281 0.0242
Echinococcus granulosus tyrosine protein kinase Src64B 0.0065 0.0281 0.0281
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0261 0.2806 0.2806
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0125 0.105 0.2042
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0125 0.105 0.1014
Echinococcus multilocularis muscleblind protein 1 0.015 0.1377 0.1342
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0065 0.0281 0.0281
Echinococcus multilocularis muscleblind protein 0.015 0.1377 0.1342
Toxoplasma gondii hypothetical protein 0.0125 0.105 0.3863
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0065 0.0281 0.0242
Leishmania major farnesyltransferase beta subunit 0.0255 0.2719 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0362 0.4098 0.4074
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0255 0.2719 0.6635
Echinococcus granulosus c src tyrosine kinase 0.0065 0.0281 0.0281
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0362 0.4098 1
Schistosoma mansoni growth factor receptor-bound protein 0.0822 1 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0255 0.2719 0.6635
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0255 0.2719 0.2689
Giardia lamblia Rab geranylgeranyltransferase 0.0125 0.105 0.1232
Echinococcus multilocularis tyrosine protein kinase Abl 0.0065 0.0281 0.0242
Loa Loa (eye worm) hypothetical protein 0.0091 0.0622 0.0584
Trypanosoma cruzi lanosterol synthase, putative 0.0184 0.1807 0.5653
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0255 0.2719 0.6635
Brugia malayi SRC-1 0.0065 0.0281 0.0242
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0125 0.105 0.1014
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0362 0.4098 0.4074
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0125 0.105 0.2042
Giardia lamblia Rab geranylgeranyltransferase 0.0362 0.4098 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0362 0.4098 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0261 0.2806 0.2777
Onchocerca volvulus 0.0125 0.105 0.5
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0091 0.0622 0.0584
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0261 0.2806 0.6848
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0261 0.2806 0.2777

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 0.8 mM Inhibition of aminopeptidase M or membrane leucine aminopeptidase; Ki value reporting the slope effect(Kis) ChEMBL. 2566685
Ki (binding) = 0.24 mM Competitive inhibition of leucine aminopeptidase; Ki value reporting the slope effect(Kis) ChEMBL. 2566685
Ki (binding) = 0.77 uM Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis) ChEMBL. 2566685

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

No literature references available for this target.

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