Detailed information for compound 133056

Basic information

Technical information
  • TDR Targets ID: 133056
  • Name: (E)-7-[5-[[2-(heptylamino)-2-oxoethyl]carbamo yl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-eno ic acid
  • MW: 422.558 | Formula: C23H38N2O5
  • H donors: 3 H acceptors: 4 LogP: 3.32 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCNC(=O)CNC(=O)C1C2CCC(C1C/C=C/CCCC(=O)O)O2
  • InChi: 1S/C23H38N2O5/c1-2-3-4-7-10-15-24-20(26)16-25-23(29)22-17(18-13-14-19(22)30-18)11-8-5-6-9-12-21(27)28/h5,8,17-19,22H,2-4,6-7,9-16H2,1H3,(H,24,26)(H,25,29)(H,27,28)/b8-5+
  • InChiKey: AYTZIQNREDRAHS-VMPITWQZSA-N  

Network

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Synonyms

  • (E)-7-[5-[[2-(heptylamino)-2-oxo-ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
  • (E)-7-[5-[[[2-(heptylamino)-2-oxoethyl]amino]-oxomethyl]-7-oxabicyclo[2.2.1]heptan-6-yl]-5-heptenoic acid
  • (E)-7-[5-[[2-(heptylamino)-2-keto-ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
  • (E)-7-[5-[[[2-(heptylamino)-2-oxoethyl]amino]-oxomethyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic 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
Loa Loa (eye worm) oxidoreductase 0.0047 0.0026 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0691 1 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0047 0.0026 0.0003
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0047 0.0026 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0047 0.0026 1
Onchocerca volvulus 0.0047 0.0026 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0047 0.0026 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0047 0.0026 0.0163
Mycobacterium tuberculosis Possible oxidoreductase 0.0047 0.0026 0.0003
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0047 0.0026 0.0003
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0691 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0047 0.0026 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0047 0.0026 0.0003
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0047 0.0026 1
Brugia malayi Thioredoxin reductase 0.0047 0.0024 0.9016
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0047 0.0026 0.5
Trichomonas vaginalis hypothetical protein 0.0691 1 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0047 0.0026 0.0003
Mycobacterium tuberculosis Possible oxidoreductase 0.0047 0.0026 0.0003
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0047 0.0026 0.0003
Loa Loa (eye worm) hypothetical protein 0.0047 0.0026 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.0948 0.0927
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.1132 0.1111
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0047 0.0026 0.0003
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0047 0.0026 0.0003
Trypanosoma brucei oxidoreductase-like protein 0.0047 0.0026 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.0948 0.0927
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.0948 0.0927
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.1132 0.1111
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0047 0.0026 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0024 0.9016
Mycobacterium tuberculosis Probable oxidoreductase 0.0047 0.0026 0.0003
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0047 0.0026 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.0948 0.0925
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0691 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0047 0.0026 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0691 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0691 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0047 0.0026 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0691 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.1132 0.1109
Loa Loa (eye worm) glutathione reductase 0.0047 0.0024 0.9016
Brugia malayi glutathione reductase 0.0047 0.0024 0.9016
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0047 0.0026 0.0003
Loa Loa (eye worm) retinol dehydrogenase 12 0.0047 0.0026 1
Leishmania major oxidoreductase-like protein 0.0047 0.0026 1
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0047 0.0026 0.0003
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0691 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0024 0.9016
Leishmania major pteridine reductase 1 0.0047 0.0026 1
Mycobacterium tuberculosis Probable reductase 0.0106 0.0948 0.0927
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0047 0.0026 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.0948 0.0927
Schistosoma mansoni dihydropteridine reductase 0.0047 0.0026 0.0163
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0024 0.9016
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.1132 0.1111
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0047 0.0026 0.0003
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0047 0.0026 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.0948 0.0927
Trypanosoma brucei pteridine reductase 1 0.0047 0.0026 1
Onchocerca volvulus 0.0047 0.0026 0.5
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0047 0.0026 0.0003
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0047 0.0026 1

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 30 uM Ability to inhibit platelet aggregation of human platelet-rich plasma (PRP) induced by 800 uM of AA-IPA (arachidonic acid) ChEMBL. 2391688
IC50 (functional) = 30 uM Ability to inhibit platelet aggregation of human platelet-rich plasma (PRP) induced by 800 uM of AA-IPA (arachidonic acid) ChEMBL. 2391688

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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