Detailed information for compound 410431

Basic information

Technical information
  • TDR Targets ID: 410431
  • Name: benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-( 1,2,3,4-tetrahydronaphthalen-1-ylamino)octan- 2-yl]carbamate
  • MW: 467.557 | Formula: C26H33N3O5
  • H donors: 4 H acceptors: 4 LogP: 3.47 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CCCCC[C@@H](C(=O)NC1CCCc2c1cccc2)NC(=O)OCc1ccccc1
  • InChi: 1S/C26H33N3O5/c30-24(29-33)17-6-2-5-15-23(28-26(32)34-18-19-10-3-1-4-11-19)25(31)27-22-16-9-13-20-12-7-8-14-21(20)22/h1,3-4,7-8,10-12,14,22-23,33H,2,5-6,9,13,15-18H2,(H,27,31)(H,28,32)(H,29,30)/t22?,23-/m0/s1
  • InChiKey: HMPROAPIMWAEBD-WCSIJFPASA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-7-(hydroxyamino)-7-oxo-1-(tetralin-1-ylcarbamoyl)heptyl]carbamate
  • N-[(1S)-7-(hydroxyamino)-7-oxo-1-[oxo-(1-tetralinylamino)methyl]heptyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)octan-2-yl]carbamate
  • N-[(1S)-7-(hydroxyamino)-7-keto-1-(tetralin-1-ylcarbamoyl)heptyl]carbamic acid benzyl ester
  • phenylmethyl N-[(1S)-7-(hydroxyamino)-7-oxo-1-(tetralin-1-ylcarbamoyl)heptyl]carbamate
  • N-[(1S)-7-(hydroxyamino)-7-oxo-1-[oxo-(1-tetralinylamino)methyl]heptyl]carbamic acid phenylmethyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus cathepsin b 0.0163 0.6526 0.6526
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0234 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0234 1 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0054 0.1186 0.1186
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0377 0.0377
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Echinococcus granulosus cathepsin L cysteine proteinase 0.0054 0.1186 0.1186
Trypanosoma cruzi cruzipain precursor, putative 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Toxoplasma gondii cathepsin B 0.006 0.146 0.0781
Brugia malayi proteasome subunit beta type 2 0.0045 0.0736 0.0736
Entamoeba histolytica cysteine proteinase, putative 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Brugia malayi Cathepsin L-like precursor 0.0038 0.0377 0.0377
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0045 0.0736 0.0736
Giardia lamblia Cathepsin B precursor 0.006 0.146 0.0781
Onchocerca volvulus 0.0054 0.1186 1
Echinococcus granulosus cathepsin l1 0.0054 0.1186 0.1186
Trypanosoma cruzi 20S proteasome subunit 0.0045 0.0736 0.0736
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.6526 0.6526
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Echinococcus granulosus proteasome prosome macropain 0.0234 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0234 1 1
Brugia malayi Cathepsin L-like precursor 0.0038 0.0377 0.0377
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Entamoeba histolytica cysteine proteinase, putative 0.0038 0.0377 0.0377
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Brugia malayi Papain family cysteine protease containing protein 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0377 0.0377
Echinococcus multilocularis cysteine protease 0.0054 0.1186 0.1186
Loa Loa (eye worm) proteasome subunit beta type 2 0.0045 0.0736 0.0373
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0163 0.6526 0.6526
Plasmodium falciparum cysteine proteinase falcipain 3 0.0054 0.1186 0.1186
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0045 0.0736 0.0736
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0054 0.1186 0.1186
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0045 0.0736 0.0736
Giardia lamblia Cathepsin B precursor 0.006 0.146 0.0781
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0054 0.1186 0.1186
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Trypanosoma cruzi cysteine peptidase, putative 0.0054 0.1186 0.1186
Echinococcus multilocularis cysteine protease 0.0054 0.1186 0.1186
Schistosoma mansoni cathepsin F (C01 family) 0.0054 0.1186 0.1186
Plasmodium vivax vivapain-2 0.0054 0.1186 0.1186
Entamoeba histolytica cysteine protease, putative 0.0054 0.1186 0.1186
Onchocerca volvulus 0.0054 0.1186 1
Trypanosoma cruzi cysteine peptidase, putative 0.0054 0.1186 0.1186
Loa Loa (eye worm) cysteine protease 0.0054 0.1186 0.0841
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Toxoplasma gondii proteasome subunit beta type, putative 0.0234 1 1
Loa Loa (eye worm) ctsf protein 0.0054 0.1186 0.0841
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Echinococcus multilocularis cathepsin L cysteine protease 0.0054 0.1186 0.1186
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.006 0.146 0.146
Loa Loa (eye worm) fibroinase 0.0054 0.1186 0.0841
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0045 0.0736 0.0736
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Brugia malayi Cathepsin L-like precursor 0.0054 0.1186 0.1186
Brugia malayi Cathepsin L-like cysteine proteinase 0.0038 0.0377 0.0377
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.006 0.146 0.0781
Schistosoma mansoni cathepsin F (C01 family) 0.0038 0.0377 0.0377
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0038 0.0377 0.0377
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0054 0.1186 0.1186
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0234 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.006 0.146 0.146
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Brugia malayi Cathepsin L-like precursor 0.0054 0.1186 0.1186
Brugia malayi Cathepsin L-like precursor 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Plasmodium vivax proteasome subunit beta type-5, putative 0.0234 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Echinococcus granulosus cathepsin b 0.0163 0.6526 0.6526
Onchocerca volvulus Cathepsin F homolog 0.0054 0.1186 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.006 0.146 0.146
Echinococcus multilocularis proteasome (prosome, macropain) 0.0234 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Giardia lamblia Cathepsin B precursor 0.006 0.146 0.0781
Schistosoma mansoni cathepsin F (C01 family) 0.0054 0.1186 0.1186
Brugia malayi cathepsin B-like cysteine proteinase 0.0163 0.6526 0.6526
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0234 1 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0045 0.0736 0.0736
Trypanosoma cruzi cysteine peptidase, putative 0.0054 0.1186 0.1186
Onchocerca volvulus Cathepsin L homolog 0.0054 0.1186 1
Onchocerca volvulus Cathepsin L homolog 0.0054 0.1186 1
Echinococcus multilocularis cathepsin b 0.0163 0.6526 0.6526
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0234 1 1
Echinococcus multilocularis cathepsin b 0.0163 0.6526 0.6526
Echinococcus granulosus cathepsin l cysteine peptidase 0.0054 0.1186 0.1186
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0163 0.6526 0.6526
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0234 1 1
Brugia malayi Cathepsin L-like precursor 0.0054 0.1186 0.1186
Onchocerca volvulus 0.0054 0.1186 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0234 1 1
Onchocerca volvulus 0.0054 0.1186 1
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Leishmania major cysteine peptidase A (CPA) 0.0054 0.1186 0.0486
Toxoplasma gondii cathepsin CPL 0.0054 0.1186 0.0486
Leishmania major cathepsin L-like protease 0.0054 0.1186 0.0486
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0045 0.0736 0.0736
Trypanosoma cruzi cysteine peptidase, putative 0.0054 0.1186 0.1186
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.6526 0.6526
Loa Loa (eye worm) hypothetical protein 0.0054 0.1186 0.0841
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.6526 0.6526
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0045 0.0736 0.0736
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0054 0.1186 0.1186
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0054 0.1186 0.0841
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Brugia malayi cathepsin L-like precursor 0.0038 0.0377 0.0377
Mycobacterium ulcerans proteasome PrcB 0.0234 1 0.5
Onchocerca volvulus 0.0054 0.1186 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0234 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0234 1 1
Plasmodium vivax vivapain-2 0.0054 0.1186 0.1186
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0045 0.0736 0.0736
Brugia malayi Cathepsin L-like precursor 0.0054 0.1186 0.1186
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0234 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.006 0.146 0.146
Loa Loa (eye worm) hypothetical protein 0.0163 0.6526 0.639
Plasmodium vivax proteasome subunit beta type-2, putative 0.0045 0.0736 0.0736
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0045 0.0736 0.0736
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0054 0.1186 0.1186
Echinococcus granulosus cathepsin l1 0.0038 0.0377 0.0377
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0054 0.1186 0.0841
Onchocerca volvulus 0.0054 0.1186 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0234 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0054 0.1186 0.1186
Onchocerca volvulus 0.0054 0.1186 1
Brugia malayi Cathepsin L-like precursor 0.0054 0.1186 0.1186
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0045 0.0736 0.0736
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0054 0.1186 0.1186
Loa Loa (eye worm) cathepsin B 0.006 0.146 0.1125

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.7 uM Antiproliferative activity against human NFF cells ChEMBL. 17181145
IC50 (functional) = 1.7 uM Antiproliferative activity against human MM96L cells ChEMBL. 17181145
IC50 (functional) = 1.7 uM Antiproliferative activity against human NFF cells ChEMBL. 17181145
IC50 (functional) = 1.7 uM Antiproliferative activity against human MM96L cells ChEMBL. 17181145
Ratio IC50 (functional) = 1 Selectivity index, IC50 for MM96L over IC50 for NFF ChEMBL. 17181145

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17181145

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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