Detailed information for compound 1846422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 870.947 | Formula: C44H54N8O11
  • H donors: 9 H acceptors: 9 LogP: 3.21 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=O)c1cccc(c1)NC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
  • InChi: 1S/C44H54N8O11/c1-44(2,3)63-43(61)52-34(23-28-25-47-31-18-9-8-17-30(28)31)39(57)49-32(19-10-11-20-46-42(60)48-29-16-12-15-27(22-29)41(59)62-4)38(56)51-35(24-36(53)54)40(58)50-33(37(45)55)21-26-13-6-5-7-14-26/h5-9,12-18,22,25,32-35,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,55)(H,49,57)(H,50,58)(H,51,56)(H,52,61)(H,53,54)(H2,46,48,60)/t32-,33-,34-,35-/m0/s1
  • InChiKey: YJMMQRORYCUFDF-BBACVFHCSA-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
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References
Cavia porcellus 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 410 aa 25.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   430 aa 395 aa 24.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi sulfakinin receptor protein 0.0261 0.4939 0.4939
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.038 1 1
Leishmania major cytochrome P450 reductase, putative 0.0337 0.8159 0.8159
Plasmodium vivax flavodoxin domain containing protein 0.0337 0.8159 0.8159
Treponema pallidum flavodoxin 0.0145 0 0.5
Chlamydia trachomatis sulfite reductase 0.0235 0.3805 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0235 0.3805 0.3805
Trypanosoma cruzi p450 reductase, putative 0.038 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.038 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0189 0.1841 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.038 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.038 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.038 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0189 0.1841 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.038 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.038 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0191 0.1964 0.0151
Trypanosoma cruzi cytochrome P450 reductase, putative 0.038 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.038 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.038 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0235 0.3805 0.2407
Loa Loa (eye worm) hypothetical protein 0.038 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.038 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.038 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.038 1 1
Leishmania major p450 reductase, putative 0.038 1 1
Giardia lamblia Hypothetical protein 0.0337 0.8159 0.5
Brugia malayi FAD binding domain containing protein 0.038 1 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.4939 0.4939
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.038 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.038 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0337 0.8159 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0337 0.8159 0.8159
Brugia malayi FAD binding domain containing protein 0.0235 0.3805 0.3805
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.038 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.038 1 1
Brugia malayi hypothetical protein 0.0261 0.4939 0.4939
Trichomonas vaginalis sulfite reductase, putative 0.038 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas ChEMBL. 9089338
IC50 (binding) = 26 nM Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
IC50 (binding) = 1000 nM Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex ChEMBL. 9089338
IC50 (binding) = 1400 nM Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
Selectivity (functional) = 54 Selectivity ratio of IC50 measured in guinea pig cortex to that of IC50 for guinea pig pancreas ChEMBL. 1716682

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

2 literature references were collected for this gene.

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