Detailed information for compound 66277

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.526 | Formula: C26H29N3O4
  • H donors: 2 H acceptors: 3 LogP: 4.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)CN1C(=O)C(CCCc2c1cccc2)NC(=O)c1cc2c([nH]1)cccc2
  • InChi: 1S/C26H29N3O4/c1-26(2,3)33-23(30)16-29-22-14-7-5-9-17(22)11-8-13-20(25(29)32)28-24(31)21-15-18-10-4-6-12-19(18)27-21/h4-7,9-10,12,14-15,20,27H,8,11,13,16H2,1-3H3,(H,28,31)
  • InChiKey: WAEWDKLOGBNWCF-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
Rattus norvegicus Cholecystokinin 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 g protein coupled receptor Cholecystokinin receptor   444 aa 396 aa 23.5 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin receptor   444 aa 362 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin receptor   444 aa 364 aa 28.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin receptor   444 aa 395 aa 24.6 %
Onchocerca volvulus Cholecystokinin receptor   444 aa 385 aa 28.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin receptor   444 aa 362 aa 28.2 %
Loa Loa (eye worm) hypothetical protein Cholecystokinin receptor   444 aa 380 aa 32.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin receptor   444 aa 379 aa 24.8 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin receptor   444 aa 399 aa 23.3 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin receptor   444 aa 383 aa 21.7 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin receptor   444 aa 380 aa 24.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin receptor   444 aa 374 aa 24.6 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin receptor   444 aa 396 aa 23.2 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin receptor   444 aa 363 aa 19.6 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin receptor   444 aa 366 aa 23.5 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin receptor   444 aa 400 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin receptor   444 aa 403 aa 24.1 %
Echinococcus multilocularis serotonin receptor Cholecystokinin receptor   444 aa 468 aa 22.4 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin receptor   444 aa 363 aa 21.2 %
Schistosoma mansoni amine GPCR Cholecystokinin receptor   444 aa 412 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.033 1 1
Onchocerca volvulus 0.0045 0.0427 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0045 0.0427 0.0427
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0078 0.1513 0.1513
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.033 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0285 0.8472 0.8472
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0045 0.0427 0.0427
Trichomonas vaginalis fk506-binding protein, putative 0.033 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0861 0.0861
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0045 0.0427 0.0427
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0045 0.0427 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Giardia lamblia GTOR 0.0098 0.2183 0.1834
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0861 0.0861
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.033 1 1
Schistosoma mansoni immunophilin 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1511 0.1511
Trichomonas vaginalis fk506-binding protein, putative 0.0045 0.0427 0.0427
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0041 0.0263 0.0263
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.033 1 1
Schistosoma mansoni immunophilin 0.033 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.033 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.033 1 1
Trichomonas vaginalis immunophilin, putative 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0098 0.2183 0.2183
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.2183 0.2183
Onchocerca volvulus 0.0045 0.0427 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0098 0.2183 0.2183
Loa Loa (eye worm) FKBP5 protein 0.033 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0098 0.2183 0.2183
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0045 0.0427 0.5
Schistosoma mansoni fk506 binding protein 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0841 0.0841
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0098 0.2183 0.2183
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Trichomonas vaginalis fk506-binding protein, putative 0.0045 0.0427 0.0427
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.033 1 1
Leishmania major fk506-binding protein 1-like protein 0.033 1 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0098 0.2183 0.2183
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0861 0.0861
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.1702 0.1702
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.2183 0.2183
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0285 0.8472 0.8472
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.033 1 1
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1511 0.1511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Trypanosoma brucei hypothetical protein, conserved 0.0045 0.0427 0.0427
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.033 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0045 0.0427 0.0427
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.033 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0098 0.2183 0.1834
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0046 0.0452 0.0452
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0672 0.0672
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0078 0.1513 0.1513
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.103 0.103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0669 0.0669
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0098 0.2183 0.2183
Trichomonas vaginalis fk506 binding protein, putative 0.0045 0.0427 0.0427
Trypanosoma cruzi target of rapamycin kinase 3 0.0078 0.1513 0.1513
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0672 0.0672
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0669 0.0669
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0098 0.2183 0.2183
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.033 1 1
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0045 0.0427 0.0427
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0098 0.2183 0.1834
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1511 0.1511
Echinococcus multilocularis fk506 binding protein 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.1101 0.1101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.2183 0.2183
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.033 1 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0045 0.0427 0.0427
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0045 0.0427 0.0427
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.033 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.033 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0841 0.0841
Loa Loa (eye worm) hypothetical protein 0.0285 0.8472 0.8472
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1511 0.1511
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0098 0.2183 0.2183
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.033 1 1
Echinococcus granulosus FK506 binding protein 2 0.0045 0.0427 0.0427
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0045 0.0427 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0427 0.0427
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0098 0.2183 0.2183
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0098 0.2183 0.2183
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0427 0.0427
Schistosoma mansoni hypothetical protein 0.0045 0.0427 0.0427
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0045 0.0427 0.0427
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0045 0.0427 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0098 0.2183 0.2183
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0669 0.0669
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.033 1 1
Echinococcus multilocularis 0.0045 0.0427 0.0427
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.1341 0.1341
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0045 0.0427 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0073 0.1341 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0045 0.0427 0.0427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0672 0.0672
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.033 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.033 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.0672 0.0672
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.033 1 1
Schistosoma mansoni immunophilin 0.0285 0.8472 0.8472
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1511 0.1511
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0045 0.0427 0.0427
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0045 0.0427 0.0427

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.06 uM Inhibition of [125I]-CCK-8 binding to CCK receptors in rat pancreatic tissue ChEMBL. 2754692
IC50 (binding) = 0.06 uM Inhibition of [125I]-CCK-8 binding to CCK receptors in rat pancreatic tissue ChEMBL. 2754692

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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