Detailed information for compound 48745

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.72 | Formula: C32H37N3O2S
  • H donors: 2 H acceptors: 1 LogP: 6.55 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)NC(C1CN=C(S1)CCc1ccccc1)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C32H37N3O2S/c36-32(37-31-23-13-21-12-22(15-23)16-24(31)14-21)35-28(17-25-18-33-27-9-5-4-8-26(25)27)29-19-34-30(38-29)11-10-20-6-2-1-3-7-20/h1-9,18,21-24,28-29,31,33H,10-17,19H2,(H,35,36)/t21-,22+,23-,24+,28?,29?,31?
  • InChiKey: CRIJAXYSHKSTJF-MOZVBDIPSA-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 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
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
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 %
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 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
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 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
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:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.113 1 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.0469 0.5
Brugia malayi hypothetical protein 0.0266 0.2014 0.2375
Echinococcus multilocularis Niemann Pick C1 protein 0.0142 0.0864 0.1239
Brugia malayi Dihydrofolate reductase 0.0327 0.2577 0.324
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.113 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.0803 0.6973 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.113 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0803 0.6973 1
Echinococcus granulosus dihydrofolate reductase 0.0327 0.2577 0.3298
Brugia malayi hypothetical protein 0.0382 0.3081 0.4016
Onchocerca volvulus 0.0803 0.6973 0.5
Brugia malayi dihydrofolate reductase family protein 0.0327 0.2577 0.324
Loa Loa (eye worm) hypothetical protein 0.0099 0.0469 0.0628
Schistosoma mansoni dihydrofolate reductase 0.0327 0.2577 0.3226
Trichomonas vaginalis conserved hypothetical protein 0.0382 0.3081 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0327 0.2577 0.3665
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.113 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0382 0.3081 0.1148
Loa Loa (eye worm) hypothetical protein 0.0266 0.2014 0.2854
Mycobacterium ulcerans thymidylate synthase 0.0803 0.6973 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.0469 0.0673
Chlamydia trachomatis dihydrofolate reductase 0.0327 0.2577 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.113 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0803 0.6973 1
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.0469 0.0085
Echinococcus granulosus thymidylate synthase 0.0803 0.6973 1
Echinococcus multilocularis dihydrofolate reductase 0.0327 0.2577 0.3695
Brugia malayi thymidylate synthase 0.0803 0.6973 1
Echinococcus multilocularis thymidylate synthase 0.0803 0.6973 1
Brugia malayi sulfakinin receptor protein 0.0266 0.2014 0.2375
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0803 0.6973 1
Echinococcus granulosus Niemann Pick C1 protein 0.0142 0.0864 0.0687
Echinococcus multilocularis expressed conserved protein 0.0093 0.0413 0.0593

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 125 nM Inhibition of [125I]-CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex ChEMBL. 1573640
IC50 (binding) = 125 nM Inhibition of [125I]-CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex ChEMBL. 1573640
IC50 (binding) = 708 nM Inhibition of [125I]-CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex ChEMBL. 1573640
IC50 (binding) = 708 nM Inhibition of [125I]-CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex ChEMBL. 1573640
IC50 (binding) = 2510 nM Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas ChEMBL. 1573640
IC50 (binding) = 2510 nM Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas ChEMBL. 1573640
IC50 (binding) = 2580 nM Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas ChEMBL. 1573640
IC50 (binding) = 2580 nM Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas ChEMBL. 1573640
Ratio (binding) = 0.048 Selectivity ratio defined as the ratio of IC50(CCK-A)/IC50(CCK-B) ChEMBL. 1573640
Ratio (binding) = 0.28 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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