Detailed information for compound 170049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.812 | Formula: C38H47N5O2
  • H donors: 4 H acceptors: 3 LogP: 7.73 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC1(CCc2c(C1)c1ccccc1[nH]2)C(=O)NCC1(CCCCC1)c1ccccn1)Nc1c(cccc1C(C)C)C(C)C
  • InChi: 1S/C38H47N5O2/c1-25(2)27-14-12-15-28(26(3)4)34(27)42-36(45)43-38(21-18-32-30(23-38)29-13-6-7-16-31(29)41-32)35(44)40-24-37(19-9-5-10-20-37)33-17-8-11-22-39-33/h6-8,11-17,22,25-26,41H,5,9-10,18-21,23-24H2,1-4H3,(H,40,44)(H2,42,43,45)
  • InChiKey: XCCNMGMMSHQXLV-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
Onchocerca volvulus 0.1382 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1359 0.9706 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1382 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1359 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.1382 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1359 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0816 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1382 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0816 0.2852 0.5
Giardia lamblia Hypothetical protein 0.0816 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.1382 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1382 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0816 0.2852 0.5
Mycobacterium ulcerans hypothetical protein 0.0816 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1382 1 1
Loa Loa (eye worm) hypothetical protein 0.1359 0.9706 0.9604
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1382 1 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1359 0.9706 0.9706

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 603 nM Agonistic activity was determined against human Neuromedin B receptor transfected in HEK293 cells as accumulation levels of inositol phosphate ChEMBL. 15149640
EC50 (functional) = 603 nM Agonistic activity was determined against human Neuromedin B receptor transfected in HEK293 cells as accumulation levels of inositol phosphate ChEMBL. 15149640
IC50 (binding) = 0.32 uM Affinity of [125I]-[D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells ChEMBL. 15149640
IC50 (binding) = 0.32 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

Bibliographic References

1 literature reference was collected for this gene.

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