Detailed information for compound 329208

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 594.743 | Formula: C36H42N4O4
  • H donors: 2 H acceptors: 3 LogP: 5.33 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)N[C@@H]1CCCN2C1CC(=O)N(C2=O)Cc1ccccc1)OC1C2CC3CC1CC(C2)C3
  • InChi: 1S/C36H42N4O4/c41-33-19-32-30(11-6-12-39(32)36(43)40(33)21-22-7-2-1-3-8-22)38-31(18-27-20-37-29-10-5-4-9-28(27)29)35(42)44-34-25-14-23-13-24(16-25)17-26(34)15-23/h1-5,7-10,20,23-26,30-32,34,37-38H,6,11-19,21H2/t23?,24?,25?,26?,30-,31+,32?,34?/m1/s1
  • InChiKey: OZILZCKVEVTMAQ-UTORUHMUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
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 %
Loa Loa (eye worm) hypothetical protein Cholecystokinin B receptor   452 aa 389 aa 31.4 %
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 399 aa 23.3 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.094 1 1
Echinococcus multilocularis aldo keto reductase 0.094 1 1
Trypanosoma brucei prostaglandin f synthase 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0272 0 0.5
Loa Loa (eye worm) oxidoreductase 0.094 1 1
Onchocerca volvulus 0.094 1 1
Echinococcus multilocularis aldo keto reductase 0.094 1 1
Schistosoma mansoni aldo-keto reductase 0.094 1 1
Entamoeba histolytica aldose reductase, putative 0.094 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Leishmania major aldo-keto reductase-like protein 0.094 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.094 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Plasmodium vivax aldehyde reductase, putative 0.0272 0 0.5
Leishmania major prostaglandin f synthase, putative 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Loa Loa (eye worm) hypothetical protein 0.094 1 1
Echinococcus multilocularis aldehyde reductase 0.0668 0.5922 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Echinococcus granulosus aldehyde reductase 0.0668 0.5922 0.5922
Mycobacterium leprae Conserved hypothetical protein 0.0668 0.5922 0.5922
Loa Loa (eye worm) oxidoreductase 0.094 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Schistosoma mansoni pol-related 0.094 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Echinococcus granulosus aldo keto reductase 0.094 1 1
Loa Loa (eye worm) oxidoreductase 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.094 1 1
Giardia lamblia Aldose reductase 0.094 1 0.5
Schistosoma mansoni aldo-keto reductase 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0272 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Echinococcus granulosus aldo keto reductase 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Onchocerca volvulus 0.094 1 1
Entamoeba histolytica aldose reductase, putative 0.094 1 1
Echinococcus multilocularis aldo keto reductase 0.094 1 1
Trypanosoma cruzi aldo-keto reductase 0.094 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.094 1 1
Echinococcus granulosus hypothetical protein 0.094 1 1
Echinococcus granulosus aldo keto reductase 0.094 1 1
Onchocerca volvulus 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Loa Loa (eye worm) oxidoreductase 0.094 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0272 0 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.094 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.094 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.094 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.094 1 1
Entamoeba histolytica aldose reductase, putative 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Mycobacterium ulcerans oxidoreductase 0.094 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.094 1 1
Giardia lamblia Aldose reductase 0.094 1 0.5
Onchocerca volvulus 0.094 1 1
Echinococcus multilocularis aldo keto reductase 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Toxoplasma gondii aldose reductase, putative 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Onchocerca volvulus 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.094 1 1
Loa Loa (eye worm) oxidoreductase 0.094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.094 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 340 nM Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates ChEMBL. 15456276
IC50 (binding) = 340 nM Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates ChEMBL. 15456276
IC50 (binding) = 3430 nM Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates ChEMBL. 15456276
IC50 (binding) = 3430 nM Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates ChEMBL. 15456276
Selectivity (binding) = 0.1 Ratio of IC50 values for binding to Cholecystokinin A and Cholecystokinin B receptors ChEMBL. 15456276

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.