Detailed information for compound 1742648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.581 | Formula: C27H33N5O5
  • H donors: 5 H acceptors: 4 LogP: 2.67 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
  • InChi: 1S/C27H33N5O5/c1-27(2,3)37-26(36)32-22(14-18-15-29-20-12-8-7-11-19(18)20)25(35)30-16-23(33)31-21(24(28)34)13-17-9-5-4-6-10-17/h4-12,15,21-22,29H,13-14,16H2,1-3H3,(H2,28,34)(H,30,35)(H,31,33)(H,32,36)/t21-,22-/m0/s1
  • InChiKey: SASCNBMFTVCNCS-VXKWHMMOSA-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
Mus musculus cholecystokinin 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0065 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0065 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0079 0.0135 0.0135
Schistosoma mansoni coup transcription factor 0.0065 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0079 0.0135 0.0135
Schistosoma mansoni thyroid hormone receptor 0.0065 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0207 0.1407 0.1407
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0065 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1069 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0065 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0079 0.0135 0.5
Leishmania major cytochrome p450-like protein 0.0079 0.0135 0.5
Loa Loa (eye worm) hypothetical protein 0.1069 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0079 0.0135 0.5
Onchocerca volvulus Phospholipase A2 homolog 0.1069 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0065 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0079 0.0135 0.0135
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0065 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0065 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0065 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0065 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0065 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0065 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0065 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0079 0.0135 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0065 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0079 0.0135 0.0135
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0065 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0065 0 0.5
Onchocerca volvulus Phospholipase A2 homolog 0.1069 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0207 0.1407 0.1407
Schistosoma mansoni retinoic acid receptor RXR 0.0065 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0065 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0065 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0079 0.0135 0.0135
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0065 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0079 0.0135 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.000011 M Displacement of [3H]-pentagastrin from Cholecystokinin receptor of mouse cerebral cortex ChEMBL. 3560164

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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