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