Detailed information for compound 66640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.522 | Formula: C27H28N2O4
  • H donors: 1 H acceptors: 3 LogP: 4.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)CN1C(=O)C(CCc2c1cccc2)NC(=O)c1ccc2c(c1)cccc2
  • InChi: 1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)
  • InChiKey: QYPQPHZJHKGOLX-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
Rattus norvegicus Cholecystokinin A receptor Starlite/ChEMBL No references
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL No 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
Brugia malayi hypothetical 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Loa Loa (eye worm) hypothetical protein Cholecystokinin receptor   444 aa 380 aa 32.6 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
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 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major proteasome beta 5 subunit, putative 0.0145 0.4104 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0243 0.8937 1
Plasmodium falciparum proteasome subunit beta type-5 0.0145 0.4104 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0145 0.4104 0.4592
Echinococcus granulosus proteasome prosome macropain 0.0145 0.4104 0.4592
Schistosoma mansoni lipoxygenase 0.017 0.5317 0.5949
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0145 0.4104 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0145 0.4104 0.4592
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0145 0.4104 0.5
Schistosoma mansoni lipoxygenase 0.0243 0.8937 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0145 0.4104 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0243 0.8937 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0145 0.4104 0.4104
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0145 0.4104 1
Brugia malayi Proteasome A-type and B-type family protein 0.0145 0.4104 0.4104
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0145 0.4104 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0145 0.4104 0.5
Brugia malayi sulfakinin receptor protein 0.0264 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0145 0.4104 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0145 0.4104 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0145 0.4104 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0145 0.4104 1
Mycobacterium ulcerans proteasome PrcB 0.0145 0.4104 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 6.8 mg kg-1 Dose of the compound rquired to inhibit CCK-induced gastric emptying in mice p.o. ChEMBL. 2754692
IC50 (binding) uM Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig ChEMBL. No reference
IC50 (binding) 0 uM Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig ChEMBL. No reference
IC50 (binding) = 0.0042 uM Inhibition of [125I]-CCK-8 binding to CCK receptors in rat pancreatic tissue ChEMBL. 2754692
IC50 (binding) = 0.0075 uM Half-maximal inhibition of binding of [125I]-CCK-8 to Cholecystokinin receptor in rat pancreatic tissue ChEMBL. 2754692
IC50 (binding) = 0.0075 uM Ability to inhibit the binding of [125I]-CCK-8 to Cholecystokinin type A receptor in rat pancreas. ChEMBL. No reference
IC50 (binding) = 0.0075 uM Half-maximal inhibition of binding of [125I]-CCK-8 to Cholecystokinin receptor in rat pancreatic tissue ChEMBL. 2754692
IC50 (binding) = 0.0075 uM Ability to inhibit the binding of [125I]-CCK-8 to Cholecystokinin type A receptor in rat pancreas. ChEMBL. No reference
IC50 (binding) > 10 uM Ability to inhibit the binding of [125I]-CCK-8 to Cholecystokinin type B receptor in guinea pig cortex. ChEMBL. No reference
IC50 (binding) > 10 uM Ability to inhibit the binding of [125I]-CCK-8 to Cholecystokinin type B receptor in guinea pig cortex. ChEMBL. No reference

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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