Detailed information for compound 259206

Basic information

Technical information
  • TDR Targets ID: 259206
  • Name: (4R)-5-amino-4-[[(2S)-2-[[2-[2-(hexanoylamino )cyclohexyl]oxyacetyl]amino]propanoyl]amino]- 5-oxopentanoic acid
  • MW: 470.56 | Formula: C22H38N4O7
  • H donors: 5 H acceptors: 6 LogP: 0.56 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(=O)NC1CCCCC1OCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C
  • InChi: 1S/C22H38N4O7/c1-3-4-5-10-18(27)25-15-8-6-7-9-17(15)33-13-19(28)24-14(2)22(32)26-16(21(23)31)11-12-20(29)30/h14-17H,3-13H2,1-2H3,(H2,23,31)(H,24,28)(H,25,27)(H,26,32)(H,29,30)/t14-,15?,16+,17?/m0/s1
  • InChiKey: BSEGSTRUSFQIMH-ORBLRFAASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R)-5-amino-4-[[(2S)-2-[[2-[2-(hexanoylamino)cyclohexoxy]acetyl]amino]propanoyl]amino]-5-oxo-pentanoic acid
  • (4R)-5-amino-5-oxo-4-[[(2S)-1-oxo-2-[[1-oxo-2-[2-(1-oxohexylamino)cyclohexoxy]ethyl]amino]propyl]amino]pentanoic acid
  • (4R)-5-azanyl-4-[[(2S)-2-[2-[2-(hexanoylamino)cyclohexyl]oxyethanoylamino]propanoyl]amino]-5-oxo-pentanoic acid
  • (4R)-5-amino-4-[[(2S)-2-[[2-[2-(caproylamino)cyclohexoxy]acetyl]amino]propanoyl]amino]-5-keto-valeric acid
  • (4R)-5-amino-4-[[(2S)-2-[2-[2-(hexanoylamino)cyclohexyl]oxyethanoylamino]propanoyl]amino]-5-oxo-pentanoic acid

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 voltage gated potassium channel 0.0011 0.0069 0.0069
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0158 0.3214 1
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0731 0.0731
Schistosoma mansoni zinc finger protein 0.0046 0.0824 0.0824
Loa Loa (eye worm) hypothetical protein 0.0033 0.0547 0.0547
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0046 0.0824 0.0824
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0046 0.0824 0.0824
Loa Loa (eye worm) dihydrofolate reductase 0.0046 0.081 0.081
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0731 0.0731
Onchocerca volvulus 0.0112 0.2234 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0158 0.3214 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0053 0.0974 0.0628
Schistosoma mansoni glutaminase 0.0285 0.5945 0.5945
Brugia malayi MBOAT family protein 0.0046 0.0824 0.1386
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.0069
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0112 0.2234 0.2234
Echinococcus multilocularis thymidylate synthase 0.0112 0.2234 0.2234
Loa Loa (eye worm) MBOAT family protein 0.0046 0.0824 0.0824
Brugia malayi thymidylate synthase 0.0112 0.2234 0.3758
Loa Loa (eye worm) MBOAT family protein 0.0046 0.0824 0.0824
Loa Loa (eye worm) hypothetical protein 0.0046 0.0824 0.0824
Echinococcus multilocularis dihydrofolate reductase 0.0046 0.081 0.081
Brugia malayi MBOAT family protein 0.0046 0.0824 0.1386
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0046 0.0824 0.0824
Brugia malayi glutaminase DH11.1 0.0285 0.5945 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0046 0.0824 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0474 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0046 0.0824 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0158 0.3214 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0158 0.3214 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0158 0.3214 1
Loa Loa (eye worm) hhat protein 0.0046 0.0824 0.0824
Echinococcus granulosus dihydrofolate reductase 0.0046 0.081 0.081
Loa Loa (eye worm) thymidylate synthase 0.0112 0.2234 0.2234
Loa Loa (eye worm) hypothetical protein 0.0474 1 1
Mycobacterium ulcerans glutaminase 0.0285 0.5945 1
Brugia malayi diacylglycerol acyltransferase 0.0046 0.0824 0.1386
Brugia malayi MBOAT family protein 0.0046 0.0824 0.1386
Brugia malayi Dihydrofolate reductase 0.0046 0.081 0.1363
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0046 0.0824 0.0824
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0656 0.1103
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0069 0.0069
Brugia malayi Hhat protein 0.0046 0.0824 0.1386
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0046 0.0824 0.0824
Trichomonas vaginalis porcupine, putative 0.0046 0.0824 0.0416
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0112 0.2234 1
Entamoeba histolytica vacuolar protein sorting 26 0.0046 0.0824 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0053 0.0974 0.1148
Loa Loa (eye worm) hypothetical protein 0.0046 0.0824 0.0824
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0046 0.0824 0.0824
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0158 0.3214 1
Chlamydia trachomatis dihydrofolate reductase 0.0046 0.081 0.5
Echinococcus granulosus thymidylate synthase 0.0112 0.2234 0.2234
Trichomonas vaginalis glutaminase, putative 0.0285 0.5945 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0046 0.0824 0.0824
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0974 0.0697
Echinococcus granulosus o acyltransferase membrane bound domain 0.0046 0.0824 0.0824
Schistosoma mansoni hypothetical protein 0.0046 0.0824 0.0824
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0046 0.0824 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0046 0.0824 0.0824
Brugia malayi MBOAT family protein 0.0046 0.0824 0.1386
Loa Loa (eye worm) hypothetical protein 0.0046 0.0824 0.0824
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0046 0.0824 0.0824
Loa Loa (eye worm) glutaminase 2 0.0285 0.5945 0.5945
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0656 0.0656
Brugia malayi dihydrofolate reductase family protein 0.0046 0.081 0.1363
Schistosoma mansoni dihydrofolate reductase 0.0046 0.081 0.081
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0046 0.0824 0.0824
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0046 0.0824 0.0824
Brugia malayi hypothetical protein 0.0053 0.0974 0.1638
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0046 0.0824 0.0824
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0069 0.0069
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0656 0.0656
Entamoeba histolytica hypothetical protein 0.0046 0.0824 0.5
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0046 0.0824 0.0824
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0046 0.0824 0.0824
Brugia malayi MBOAT family protein 0.0046 0.0824 0.1386
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0046 0.0824 0.0824
Echinococcus granulosus o acyltransferase membrane bound domain 0.0046 0.0824 0.0824
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0069 0.0117
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0046 0.0824 0.0824
Onchocerca volvulus 0.0046 0.0824 0.3688
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0046 0.0824 0.0824
Loa Loa (eye worm) hypothetical protein 0.0428 0.9007 0.9007
Loa Loa (eye worm) glutaminase 0.0285 0.5945 0.5945
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0046 0.0824 0.0824
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0656 0.0656
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0046 0.0824 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0824 0.0416
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0046 0.0824 0.0824
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0824 0.0416
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0824 0.0416
Loa Loa (eye worm) MBOAT family protein 0.0046 0.0824 0.0824
Mycobacterium ulcerans thymidylate synthase 0.0112 0.2234 0.2772
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0046 0.0824 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0069 0.0069
Schistosoma mansoni sterol O-acyltransferase 1 0.0474 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0069 0.0069
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0112 0.2234 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0046 0.0824 0.0824
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0069 0.0069
Trichomonas vaginalis transmembrane protein nessy, putative 0.0046 0.0824 0.0416
Loa Loa (eye worm) hhat protein 0.0046 0.0824 0.0824
Echinococcus granulosus o acyltransferase membrane bound domain 0.0046 0.0824 0.0824
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0046 0.0824 0.0824

Activities

Activity type Activity value Assay description Source Reference
Survival increase (functional) = 0 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x 0.1 mg/kg/day; survival increase = 0/6 ChEMBL. 9484503
Survival increase (functional) = 0 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x1 mg/kg/day; survival increase = 0/6 ChEMBL. 9484503
Survival increase (functional) = 1 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x30 mg/kg/day; survival increase = 1/6 ChEMBL. 9484503
Survival increase (functional) = 1 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x10 mg/kg/day; survival increase = 1/6 ChEMBL. 9484503
Survival increase (functional) = 0 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x 0.1 mg/kg/day; survival increase = 0/6 ChEMBL. 9484503
Survival increase (functional) = 0 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x1 mg/kg/day; survival increase = 0/6 ChEMBL. 9484503
Survival increase (functional) = 1 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x10 mg/kg/day; survival increase = 1/6 ChEMBL. 9484503
Survival increase (functional) = 1 Compound was tested for its ability to enhance nonspecific resistance to expt. fungal infection in mice immunosuppressed with cyclophosphamide and infected with candida albicans at 3x30 mg/kg/day; survival increase = 1/6 ChEMBL. 9484503

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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