Detailed information for compound 1438288

Basic information

Technical information
  • TDR Targets ID: 1438288
  • Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3- [[(3R)-3-[[(3R,4R)-4-aminopiperidine-3-carbon yl]amino]-4-hydroxybutanoyl]amino]hexanoyl]am ino]piperidine-3-carbonyl]amino]-4-(1H-indol- 3-yl)butanoyl]amino]hexanedioic acid
  • MW: 842.981 | Formula: C40H62N10O10
  • H donors: 13 H acceptors: 10 LogP: -7.54 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCC[C@H](NC(=O)C[C@@H](NC(=O)[C@@H]1CNCC[C@H]1N)CO)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](CC(=O)O)CCC(=O)O
  • InChi: 1S/C40H62N10O10/c41-11-3-4-24(46-35(53)17-27(22-51)49-39(59)29-20-43-12-9-31(29)42)15-36(54)50-33-10-13-44-21-30(33)40(60)48-26(14-23-19-45-32-6-2-1-5-28(23)32)16-34(52)47-25(18-38(57)58)7-8-37(55)56/h1-2,5-6,19,24-27,29-31,33,43-45,51H,3-4,7-18,20-22,41-42H2,(H,46,53)(H,47,52)(H,48,60)(H,49,59)(H,50,54)(H,55,56)(H,57,58)/t24-,25-,26-,27+,29+,30+,31+,33+/m0/s1
  • InChiKey: IKGXDSQEPRALRA-QOZBSOGOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
  • (3S)-3-[[(3S)-3-[[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[[(3R,4R)-4-amino-3-piperidinyl]-oxomethyl]amino]-4-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-piperidinyl]-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]hexanedioic acid
  • (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]adipic acid
  • (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[(3R,4R)-4-aminopiperidin-3-yl]carbonylamino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]piperidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
  • NCGC00074728-01
  • uwisc-betapep-78

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 multilocularis proteasome (prosome, macropain) subunit, beta 0.0309 0.4387 0.3546
Brugia malayi Proteasome subunit alpha type 7-1 0.0101 0.1303 0.1303
Brugia malayi proteasome subunit alpha type 2 0.0101 0.1303 0.1303
Giardia lamblia Proteasome subunit beta type 1 0.0153 0.207 0.0882
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0309 0.4387 0.3546
Brugia malayi Proteasome A-type and B-type family protein 0.0101 0.1303 0.1303
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0153 0.207 0.0882
Leishmania major proteasome beta 2 subunit, putative 0.0309 0.4387 0.3546
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0687 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0687 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0687 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0687 1 1
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0101 0.1303 0.1303
Brugia malayi Proteasome subunit alpha type 1 0.0101 0.1303 0.1303
Plasmodium vivax proteasome subunit beta type-2, putative 0.0309 0.4387 0.3546
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0153 0.207 0.0882
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0309 0.4387 0.3546
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0101 0.1303 0.1303
Trypanosoma cruzi 20S proteasome subunit 0.0309 0.4387 0.3546
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0687 1 1
Loa Loa (eye worm) proteasome subunit beta type 3 0.0101 0.1303 0.1303
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0309 0.4387 0.3546
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0101 0.1303 0.1303
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0101 0.1303 0.1303
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0153 0.207 0.0882
Leishmania major proteasome beta 5 subunit, putative 0.0687 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0153 0.207 0.0882
Toxoplasma gondii proteasome subunit beta type, putative 0.0687 1 1
Brugia malayi proteasome subunit alpha type 6 0.0101 0.1303 0.1303
Loa Loa (eye worm) proteasome subunit beta type 2 0.0309 0.4387 0.4387
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0309 0.4387 0.3546
Brugia malayi proteasome subunit beta type 2 0.0309 0.4387 0.4387
Giardia lamblia Proteasome subunit beta type 2 0.0309 0.4387 0.3546
Echinococcus granulosus proteasome prosome macropain 0.0687 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0687 1 1
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0101 0.1303 0.1303
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0153 0.207 0.0882
Brugia malayi proteasome subunit alpha type 4 0.0101 0.1303 0.1303
Brugia malayi Proteasome A-type and B-type family protein 0.0101 0.1303 0.1303
Echinococcus multilocularis proteasome (prosome, macropain) 0.0687 1 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0153 0.207 0.207
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0687 1 1
Brugia malayi proteasome subunit beta type 3 0.0101 0.1303 0.1303
Loa Loa (eye worm) PAS-3 protein 0.0101 0.1303 0.1303
Brugia malayi 20S proteasome alpha5 subunit 0.0101 0.1303 0.1303
Plasmodium vivax proteasome subunit beta type-1, putative 0.0153 0.207 0.0882
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0153 0.207 0.0882
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0309 0.4387 0.3546
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0309 0.4387 0.3546
Plasmodium vivax proteasome subunit beta type-5, putative 0.0687 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0309 0.4387 0.3546
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0101 0.1303 0.1303
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0687 1 1
Onchocerca volvulus Notchless protein homolog 0.0101 0.1303 0.5
Trypanosoma brucei proteasome beta 6 subunit 0.0153 0.207 0.0882
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0101 0.1303 0.1303
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0309 0.4387 0.3546
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0309 0.4387 0.3546
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0101 0.1303 0.1303
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0309 0.4387 0.3546
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0101 0.1303 0.5
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0153 0.207 0.0882
Brugia malayi proteasome subunit alpha type 1 0.0101 0.1303 0.1303
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0153 0.207 0.0882
Brugia malayi Proteasome A-type and B-type family protein 0.0101 0.1303 0.1303
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0153 0.207 0.0882
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0687 1 1
Brugia malayi proteasome subunit alpha type 3 0.0101 0.1303 0.1303
Plasmodium falciparum proteasome subunit beta type-5 0.0687 1 1
Mycobacterium ulcerans proteasome PrcB 0.0687 1 1
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0101 0.1303 0.1303
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0153 0.207 0.0882
Brugia malayi proteasome subunit beta type 1 0.0153 0.207 0.207
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0687 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

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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