Detailed information for compound 1685693

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 756.801 | Formula: C39H44N6O10
  • H donors: 9 H acceptors: 10 LogP: 1.99 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CCC(=O)O)Cc1ccccc1)CCC(=O)O
  • InChi: 1S/C39H44N6O10/c1-40-36(52)32(21-25-22-41-28-10-6-5-9-27(25)28)45-37(53)29(15-17-34(48)49)43-39(55)31(19-23-7-3-2-4-8-23)44-38(54)30(42-33(47)16-18-35(50)51)20-24-11-13-26(46)14-12-24/h2-14,22,29-32,41,46H,15-21H2,1H3,(H,40,52)(H,42,47)(H,43,55)(H,44,54)(H,45,53)(H,48,49)(H,50,51)/t29-,30-,31-,32-/m0/s1
  • InChiKey: ULUVQJONCWYQRU-YDPTYEFTSA-N  


Substructure search Similarity search

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
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.362 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0503 0.139
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.362 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.362 1
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0503 0.5
Onchocerca volvulus 0.0026 0.362 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.362 0.5
Schistosoma mansoni transcription factor LCR-F1 0.004 1 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.362 1
Entamoeba histolytica hypothetical protein 0.004 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.362 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.362 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.362 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.362 1
Entamoeba histolytica hypothetical protein 0.004 1 1
Entamoeba histolytica hypothetical protein 0.004 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 1 0.5
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0503 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.362 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.362 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.362 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.362 1
Schistosoma mansoni hypothetical protein 0.004 1 0.5
Entamoeba histolytica hypothetical protein 0.004 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.362 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0503 0.5
Mycobacterium ulcerans hypothetical protein 0.0026 0.362 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.362 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.362 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.362 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 1.45 nM/s Activity at pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells assessed as initial phosphorylation rate at 10 uM measured every 2 mins for 60 mins by Michaelis-Menten constant based ADP Quest assay ChEMBL. 23041456
Km (binding) = 144 uM Activity at pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells measured every 2 mins for 60 mins by Michaelis-Menten constant based ADP Quest assay ChEMBL. 23041456
Vmax (binding) = 23.3 nM/s Activity at pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells measured every 2 mins for 60 mins by Michaelis-Menten constant based ADP Quest assay ChEMBL. 23041456

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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