Detailed information for compound 1685814

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.522 | Formula: C23H30N6O4
  • H donors: 6 H acceptors: 4 LogP: 0.64 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)Cc1ccc(cc1)O
  • InChi: 1S/C23H30N6O4/c24-21(32)19(13-15-5-2-1-3-6-15)29-22(33)18(7-4-12-27-23(25)26)28-20(31)14-16-8-10-17(30)11-9-16/h1-3,5-6,8-11,18-19,30H,4,7,12-14H2,(H2,24,32)(H,28,31)(H,29,33)(H4,25,26,27)/t18-,19-/m0/s1
  • InChiKey: KAPBTDBJORWRCP-OALUTQOASA-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 0.0047 0.0346 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.018 0.371 0.5
Echinococcus multilocularis neuroligin 0.0047 0.0346 0.0434
Echinococcus granulosus acetylcholinesterase 0.0275 0.611 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0047 0.0346 0.0434
Brugia malayi Carboxylesterase family protein 0.0275 0.611 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.018 0.371 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0346 0.0434
Trichomonas vaginalis hypothetical protein 0.018 0.371 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0275 0.611 0.611
Brugia malayi Carboxylesterase family protein 0.0047 0.0346 0.0567
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0085 0.5
Brugia malayi hypothetical protein 0.0047 0.0346 0.0567
Echinococcus granulosus BC026374 protein S09 family 0.0047 0.0346 0.0434
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0085 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0047 0.0346 0.0434
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0047 0.0346 0.0434
Echinococcus granulosus acetylcholinesterase 0.0275 0.611 1
Brugia malayi Carboxylesterase family protein 0.0047 0.0346 0.0567
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0346 0.0434
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0085 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346
Loa Loa (eye worm) hypothetical protein 0.0275 0.611 0.611
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0346 0.0434
Onchocerca volvulus 0.0047 0.0346 0.5
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0085 0.0138
Trichomonas vaginalis spcc417.12 protein, putative 0.0047 0.0346 0.0722
Brugia malayi Carboxylesterase family protein 0.0047 0.0346 0.0567
Loa Loa (eye worm) hypothetical protein 0.0275 0.611 0.611
Onchocerca volvulus 0.0047 0.0346 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0275 0.611 1
Onchocerca volvulus 0.0047 0.0346 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0085 0.5
Brugia malayi Carboxylesterase family protein 0.0047 0.0346 0.0567
Brugia malayi Carboxylesterase family protein 0.0275 0.611 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0047 0.0346 0.0722
Loa Loa (eye worm) hypothetical protein 0.043 1 1
Echinococcus multilocularis acetylcholinesterase 0.0275 0.611 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.018 0.371 1
Echinococcus granulosus neuroligin 0.0047 0.0346 0.0434
Loa Loa (eye worm) carboxylesterase 0.0047 0.0346 0.0346
Schistosoma mansoni neuroligin 3 (S09 family) 0.0047 0.0346 0.0434
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0085 0.5
Echinococcus granulosus carboxylesterase 5A 0.0275 0.611 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.018 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346
Schistosoma mansoni gliotactin 0.0047 0.0346 0.0434
Plasmodium falciparum enoyl-acyl carrier reductase 0.018 0.371 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0047 0.0346 0.0434
Onchocerca volvulus 0.0047 0.0346 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346
Loa Loa (eye worm) carboxylesterase 0.0275 0.611 0.611
Schistosoma mansoni BC026374 protein (S09 family) 0.0047 0.0346 0.0434
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346
Echinococcus granulosus para nitrobenzyl esterase 0.0047 0.0346 0.0434
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.018 0.371 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.018 0.371 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.018 0.371 0.5
Schistosoma mansoni acetylcholinesterase 0.0047 0.0346 0.0434
Loa Loa (eye worm) carboxylesterase 0.0047 0.0346 0.0346
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0275 0.611 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346
Echinococcus multilocularis acetylcholinesterase 0.0275 0.611 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0085 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0346 0.0346

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells at 500 nM by scintillation counting ChEMBL. 23131340
Inhibition (binding) = 26 % Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells at 5 uM by scintillation counting ChEMBL. 23131340
Inhibition (binding) = 32 % Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells at 500 nM by scintillation counting ChEMBL. 23131340
Inhibition (binding) = 76 % Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells at 5 uM by scintillation counting ChEMBL. 23131340

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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