Detailed information for compound 48334

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.66 | Formula: C31H39N3O3
  • H donors: 4 H acceptors: 2 LogP: 5.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(Cc1ccccc1)NCC(Cc1c[nH]c2c1cccc2)NC(=O)OC1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
  • InChi: 1S/C31H39N3O3/c35-19-27(15-20-6-2-1-3-7-20)32-18-26(16-25-17-33-29-9-5-4-8-28(25)29)34-31(36)37-30-23-11-21-10-22(13-23)14-24(30)12-21/h1-9,17,21-24,26-27,30,32-33,35H,10-16,18-19H2,(H,34,36)/t21-,22+,23-,24+,26?,27?,30?
  • InChiKey: IQESQXIJZBHELF-FQUDURJXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cholecystokinin A receptor Starlite/ChEMBL References
Mus musculus cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis adenosylhomocysteinase 0.0393 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0393 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0393 1 0.5
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0393 1 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.0393 1 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0393 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.4087 0.4087
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.4087 0.4087
Trichomonas vaginalis glucosylceramidase, putative 0.0182 0.042 0.042
Plasmodium falciparum adenosylhomocysteinase 0.0393 1 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0393 1 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0263 0.4087 0.0117
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0393 1 1
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0393 1 0.5
Entamoeba histolytica adenosylhomocysteinase, putative 0.0393 1 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0393 1 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.4087 0.4087
Schistosoma mansoni adenosylhomocysteinase 0.0393 1 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0263 0.4087 0.0117
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0393 1 0.5
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0393 1 0.5
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0393 1 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.0172 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.4087 0.4087
Leishmania major S-adenosylhomocysteine hydrolase 0.0393 1 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.4087 0.4087
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.4087 0.4087
Echinococcus granulosus adenosylhomocysteinase 0.0393 1 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0182 0.042 0.042

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1250 nM Inhibition of [125I]-CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex ChEMBL. 1573640
IC50 (binding) = 1250 nM Inhibition of [125I]-CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex ChEMBL. 1573640
IC50 (binding) = 11500 nM Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas ChEMBL. 1573640
IC50 (binding) = 11500 nM Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas ChEMBL. 1573640
Ratio (binding) = 0.11 Selectivity ratio defined as the ratio of IC50(CCK-A)/IC50(CCK-B) ChEMBL. 1573640

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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