Detailed information for compound 1765759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 695.809 | Formula: C34H49N9O7
  • H donors: 10 H acceptors: 7 LogP: 0.16 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1NCCCC[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN1)C(=O)NCCNC(=O)N)Cc1ccccc1
  • InChi: 1S/C34H49N9O7/c35-25(20-23-12-14-24(44)15-13-23)29(45)41-27-11-5-7-17-40-34(50)39-16-6-4-10-26(30(46)37-18-19-38-33(36)49)42-32(48)28(43-31(27)47)21-22-8-2-1-3-9-22/h1-3,8-9,12-15,25-28,44H,4-7,10-11,16-21,35H2,(H,37,46)(H,41,45)(H,42,48)(H,43,47)(H3,36,38,49)(H2,39,40,50)/t25-,26-,27+,28-/m0/s1
  • InChiKey: RJNKYGQNFUGCRD-BPXGVECKSA-N  

Network

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Synonyms

No synonyms found for this compound

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) blistered cuticle protein 3 0.0912 1 1
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Schistosoma mansoni notch 0.0101 0.0077 0.0077
Loa Loa (eye worm) animal heme peroxidase 0.0912 1 1
Schistosoma mansoni septate junction protein 0.0101 0.0077 0.0077
Onchocerca volvulus Dual oxidase homolog 0.0912 1 1
Mycobacterium ulcerans hypothetical protein 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0912 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0912 1 1
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Mycobacterium ulcerans lysophospholipase 0.0372 0.3395 0.5
Brugia malayi Animal haem peroxidase family protein 0.0912 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.044 0.4226 0.4181
Onchocerca volvulus Peroxidasin homolog 0.0912 1 1
Brugia malayi Animal haem peroxidase family protein 0.0912 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.044 0.4226 0.4181
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Loa Loa (eye worm) hypothetical protein 0.044 0.4226 0.4181
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0372 0.3395 0.5
Schistosoma mansoni notch 0.0101 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0912 1 1
Schistosoma mansoni peroxidasin 0.0912 1 1
Giardia lamblia High cysteine protein 0.0101 0.0077 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0372 0.3395 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0372 0.3395 0.5
Schistosoma mansoni notch 0.0101 0.0077 0.0077
Echinococcus granulosus fatty acid amide hydrolase 1 0.044 0.4226 0.4181
Loa Loa (eye worm) animal heme peroxidase 0.0912 1 1
Onchocerca volvulus Peroxidasin homolog 0.0912 1 1
Plasmodium falciparum lysophospholipase, putative 0.0372 0.3395 0.5
Brugia malayi Animal haem peroxidase family protein 0.0912 1 1
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Leishmania major monoglyceride lipase, putative 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0372 0.3395 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.3395 0.5
Schistosoma mansoni notch 0.0101 0.0077 0.0077
Plasmodium vivax PST-A protein 0.0372 0.3395 0.5
Schistosoma mansoni cell polarity protein 0.0101 0.0077 0.0077
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0135 0.0498 0.0424
Schistosoma mansoni notch 0.0101 0.0077 0.0077
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0372 0.3395 0.5
Brugia malayi Animal haem peroxidase family protein 0.0912 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.044 0.4226 0.4181
Onchocerca volvulus Peroxidase homolog 0.0912 1 1
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Onchocerca volvulus 0.0912 1 1
Onchocerca volvulus 0.0912 1 1
Schistosoma mansoni laminin gamma-3 chain 0.0101 0.0077 0.0077
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0135 0.0498 0.0424
Brugia malayi Blistered cuticle protein 3 0.0912 1 1
Schistosoma mansoni amidase 0.044 0.4226 0.4226
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Schistosoma mansoni notch 0.0101 0.0077 0.0077
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0101 0.0077 0.0077
Echinococcus granulosus peroxidasin 0.0912 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.044 0.4226 0.4226
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Brugia malayi Peroxidasin 0.0912 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0372 0.3395 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0372 0.3395 0.5
Schistosoma mansoni slit 0.0101 0.0077 0.0077
Schistosoma mansoni peroxidasin 0.0912 1 1
Schistosoma mansoni lipoxygenase 0.0135 0.0498 0.0498
Plasmodium falciparum esterase, putative 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Brugia malayi Animal haem peroxidase family protein 0.0912 1 1
Plasmodium falciparum lysophospholipase, putative 0.0372 0.3395 0.5
Plasmodium falciparum lysophospholipase, putative 0.0372 0.3395 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0372 0.3395 0.5
Brugia malayi amidase 0.044 0.4226 0.4181
Echinococcus multilocularis peroxidasin 0.0912 1 1
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0101 0.0077 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Onchocerca volvulus 0.0912 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0372 0.3395 0.5
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0101 0.0077 0.0077
Onchocerca volvulus Peroxidase homolog 0.0912 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0372 0.3395 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0372 0.3395 0.5
Loa Loa (eye worm) hypothetical protein 0.0912 1 1
Loa Loa (eye worm) hypothetical protein 0.0912 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antinociceptive activity in BALB/c mouse assessed as increase in paw withdrawal latency at 0.1 mg/kg, sc measured 30 mins post dose by hot plate test ChEMBL. 23523659
Activity (functional) Antinociceptive activity in BALB/c mouse assessed as increase in paw withdrawal latency at 1 mg/kg, iv measured 30 mins post dose by hot plate test ChEMBL. 23523659
Activity (functional) Antinociceptive activity in BALB/c mouse assessed as increase in paw withdrawal latency at 1 mg/kg, ip measured 30 mins post dose by hot plate test ChEMBL. 23523659

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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