Detailed information for compound 918041

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 751.952 | Formula: C41H61N5O8
  • H donors: 6 H acceptors: 7 LogP: 7.05 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
  • InChi: 1S/C41H61N5O8/c1-25(2)20-30(42-37(49)32(22-27(5)6)46-40(53)54-41(7,8)9)35(47)44-33(23-28-16-12-10-13-17-28)38(50)43-31(21-26(3)4)36(48)45-34(39(51)52)24-29-18-14-11-15-19-29/h10-19,25-27,30-34H,20-24H2,1-9H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)(H,46,53)(H,51,52)/t30-,31-,32+,33+,34+/m1/s1
  • InChiKey: ZURCEKOHHFMXQZ-ZOHVZMGWSA-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 formyl peptide receptor 1 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
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0207 0.5034 1
Toxoplasma gondii GNS1/SUR4 family protein 0.0354 1 1
Trypanosoma brucei Fatty acid elongase 0.0354 1 1
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Onchocerca volvulus 0.0072 0.0432 0.5
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0354 1 1
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0 0.5
Onchocerca volvulus 0.0072 0.0432 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0354 1 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0354 1 1
Schistosoma mansoni fatty acid acyl transferase-related 0.0072 0.0432 0.0858
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0354 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0072 0.0432 0.5
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0354 1 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.5034 0.481
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0 0.5
Leishmania major fatty acid elongase, putative 0.0354 1 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.0072 0.0432 0.0858
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0072 0.0432 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0354 1 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.0072 0.0432 0.0858
Schistosoma mansoni elongation of fatty acids protein 1 0.0072 0.0432 0.0858
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0207 0.5034 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.0354 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0354 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0354 1 1
Toxoplasma gondii fatty acid elongase 0.0072 0.0432 0.0432
Echinococcus multilocularis hormone sensitive lipase 0.0207 0.5034 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0072 0.0432 0.0858
Leishmania major fatty acid elongase, putative 0.0354 1 1
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Schistosoma mansoni elongation of fatty acids protein 1 0.0072 0.0432 0.0858
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Brugia malayi GNS1/SUR4 family protein 0.0354 1 1
Leishmania major fatty acid elongase, putative 0.0354 1 1
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0354 1 1
Echinococcus granulosus elongation of very long chain fatty acids 0.0072 0.0432 0.0858
Echinococcus granulosus hormone sensitive lipase 0.0207 0.5034 1
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0207 0.5034 1
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.0072 0.0432 0.0432
Schistosoma mansoni elongation of fatty acids protein 1 0.0072 0.0432 0.0858
Echinococcus granulosus elongation of very long chain fatty acids 0.0072 0.0432 0.0858
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.0072 0.0432 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0 0.5
Leishmania major fatty acid elongase, putative 0.0072 0.0432 0.0432

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 200 nM Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method ChEMBL. 25035262

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.