Detailed information for compound 318382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.67 | Formula: C32H39N3O4
  • H donors: 2 H acceptors: 2 LogP: 4.81 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H](NC(=O)C(Oc1ccccc1c1ccccc1)(C)C)Cc1ccccc1)NCCCN1CCOCC1
  • InChi: 1S/C32H39N3O4/c1-32(2,39-29-17-10-9-16-27(29)26-14-7-4-8-15-26)31(37)34-28(24-25-12-5-3-6-13-25)30(36)33-18-11-19-35-20-22-38-23-21-35/h3-10,12-17,28H,11,18-24H2,1-2H3,(H,33,36)(H,34,37)/t28-/m0/s1
  • InChiKey: YDXOCMSAXGPCJQ-NDEPHWFRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 2 Starlite/ChEMBL References

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 multilocularis 0.0252 0.1862 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.019 0.1213 0.4865
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.019 0.1213 0.6617
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.025 0.1833 0.1833
Plasmodium falciparum plasmepsin IV 0.025 0.1833 0.465
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0175 0.1058 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0095 0.022 0.022
Brugia malayi proprotein convertase 2 0.0197 0.1281 0.4665
Schistosoma mansoni cathepsin D (A01 family) 0.1032 1 1
Trypanosoma brucei N-myristoyltransferase 0.0175 0.1058 0.5
Onchocerca volvulus 0.0095 0.022 0.5
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0175 0.1058 0.5679
Plasmodium falciparum plasmepsin I 0.025 0.1833 0.465
Plasmodium falciparum plasmepsin II 0.025 0.1833 0.465
Plasmodium vivax aspartyl proteinase, putative 0.025 0.1833 0.465
Trypanosoma brucei N-myristoyl transferase, putative 0.0175 0.1058 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Trichomonas vaginalis N-myristoyl transferase, putative 0.0115 0.043 0.2347
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Trypanosoma cruzi N-myristoyl transferase, putative 0.0175 0.1058 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.025 0.1833 1
Loa Loa (eye worm) endoprotease bli-4 0.0313 0.2494 1
Toxoplasma gondii aspartyl protease ASP1 0.025 0.1833 0.465
Leishmania major N-myristoyl transferase, putative 0.0175 0.1058 0.5
Onchocerca volvulus 0.0095 0.022 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Brugia malayi celfurPC protein 0.0252 0.1862 0.7223
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0175 0.1058 0.2414
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0095 0.022 0.0882
Plasmodium falciparum plasmepsin IX 0.0427 0.369 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.019 0.1213 0.6515
Loa Loa (eye worm) aspartyl protease 6 0.0095 0.022 0.0882
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0175 0.1058 0.2414
Plasmodium falciparum plasmepsin VI 0.025 0.1833 0.465
Echinococcus granulosus furin 0.0313 0.2494 1
Schistosoma mansoni furin-1 (S08 family) 0.0136 0.0649 0.0649
Loa Loa (eye worm) hypothetical protein 0.025 0.1833 0.7352
Loa Loa (eye worm) hypothetical protein 0.0123 0.051 0.2043
Loa Loa (eye worm) hypothetical protein 0.0313 0.2494 1
Echinococcus granulosus neuroendocrine convertase 2 0.0197 0.1281 0.5135
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.025 0.1833 0.7352
Loa Loa (eye worm) N-myristoyltransferase 2 0.0175 0.1058 0.4241
Plasmodium vivax plasmepsin IV, putative 0.025 0.1833 0.465
Brugia malayi N-myristoyltransferase 2 0.0175 0.1058 0.3684
Brugia malayi neuroendocrine convertase 1 precursor 0.0197 0.1281 0.4665
Loa Loa (eye worm) hypothetical protein 0.0095 0.022 0.0882
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0175 0.1058 0.4241
Plasmodium vivax aspartyl protease, putative 0.0427 0.369 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.019 0.1213 0.6617
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.025 0.1833 0.465
Giardia lamblia CDC72 0.0175 0.1058 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0175 0.1058 0.5
Toxoplasma gondii aspartyl protease ASP3 0.0427 0.369 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.0175 0.1058 0.5768
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0095 0.022 0.0882
Schistosoma mansoni N-myristoyltransferase 0.0175 0.1058 0.1058
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.025 0.1833 0.9845
Brugia malayi endoprotease bli-4 precursor 0.0313 0.2494 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0197 0.1281 0.6877
Loa Loa (eye worm) aspartic protease BmAsp-2 0.025 0.1833 0.7352
Plasmodium falciparum plasmepsin X 0.0427 0.369 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0095 0.022 0.022
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0313 0.2494 0.2494
Plasmodium vivax aspartyl protease, putative 0.0427 0.369 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.1 uM Bindining affinity for human tachykinin receptor 2 was measured by using [125I]-NKA as radio ligand ChEMBL. 15664817
Ki (binding) = 3.1 uM Bindining affinity for human tachykinin receptor 2 was measured by using [125I]-NKA as radio ligand ChEMBL. 15664817

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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