Detailed information for compound 168649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 649.822 | Formula: C39H47N5O4
  • H donors: 5 H acceptors: 5 LogP: 7.25 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC1(CCc2c(C1)c1c([nH]2)cccc1C(=O)O)C(=O)NCC1(CCCCC1)c1ccccn1)Nc1c(cccc1C(C)C)C(C)C
  • InChi: 1S/C39H47N5O4/c1-24(2)26-12-10-13-27(25(3)4)34(26)43-37(48)44-39(20-17-30-29(22-39)33-28(35(45)46)14-11-15-31(33)42-30)36(47)41-23-38(18-7-5-8-19-38)32-16-6-9-21-40-32/h6,9-16,21,24-25,42H,5,7-8,17-20,22-23H2,1-4H3,(H,41,47)(H,45,46)(H2,43,44,48)
  • InChiKey: KYJWXQHKGYMIQT-UHFFFAOYSA-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 neuromedin B receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuromedin B receptor 390 aa 386 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0038 0.028 0.028
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0161 0.1862 0.1847
Schistosoma mansoni lamin 0.003 0.0179 0.016
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0402 0.5
Echinococcus multilocularis lamin dm0 0.003 0.0179 0.016
Echinococcus multilocularis survival motor neuron protein 1 0.0262 0.3169 0.3156
Onchocerca volvulus 0.0053 0.0482 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0172 0.0172
Loa Loa (eye worm) acetyltransferase 0.0161 0.1862 0.1862
Echinococcus multilocularis neuropeptide s receptor 0.0516 0.6431 0.6424
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0505 0.0505
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0402 0.0384
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0161 0.1862 0.1847
Schistosoma mansoni lamin 0.003 0.0179 0.016
Echinococcus granulosus lamin 0.003 0.0179 0.016
Schistosoma mansoni survival motor neuron protein 0.0053 0.0482 0.0464
Echinococcus multilocularis geminin 0.0188 0.2212 0.2198
Echinococcus granulosus survival motor neuron protein 1 0.0262 0.3169 0.3156
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0402 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0179 0.0179
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0019 0.0019
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0402 1
Echinococcus granulosus lamin dm0 0.003 0.0179 0.016
Echinococcus granulosus neuropeptide s receptor 0.0516 0.6431 0.6424
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0793 1 1
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0793 1 1
Echinococcus multilocularis musashi 0.003 0.0179 0.016
Echinococcus multilocularis neuropeptide receptor A26 0.0516 0.6431 0.6424
Loa Loa (eye worm) hypothetical protein 0.0262 0.3169 0.3169
Echinococcus granulosus geminin 0.0188 0.2212 0.2198
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0179 0.0179
Schistosoma mansoni hypothetical protein 0.0188 0.2212 0.2198
Schistosoma mansoni hypothetical protein 0.0053 0.0482 0.0464
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.028 0.028
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0019 0.0019
Schistosoma mansoni hypothetical protein 0.0188 0.2212 0.2198
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0351 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0516 0.6431 0.6424
Loa Loa (eye worm) hypothetical protein 0.003 0.0179 0.0179
Brugia malayi acetyltransferase, GNAT family protein 0.0161 0.1862 0.1862
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0351 0.5
Echinococcus multilocularis lamin 0.003 0.0179 0.016
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0505 0.0505
Brugia malayi hypothetical protein 0.0262 0.3169 0.3169
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0179 0.0179
Schistosoma mansoni enhancer of zeste ezh 0.0793 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0351 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0402 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0019 0.0019
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0019 0.0019
Echinococcus granulosus histone acetyltransferase KAT2B 0.0156 0.1804 0.1789
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0482 0.0482
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0505 0.0505
Schistosoma mansoni intermediate filament proteins 0.003 0.0179 0.016
Brugia malayi intermediate filament protein 0.003 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0055 0.0505 0.0505
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0402 1
Echinococcus granulosus intermediate filament protein 0.003 0.0179 0.016
Schistosoma mansoni hypothetical protein 0.0038 0.028 0.0262
Loa Loa (eye worm) SET domain-containing protein 0.0793 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Affinity of [125I]-[D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells ChEMBL. 15149640
IC50 (binding) > 10 uM Affinity of [125I]-[D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells ChEMBL. 15149640

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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