Detailed information for compound 345162

Basic information

Technical information
  • TDR Targets ID: 345162
  • Name: 2-[4-[2-[[12-[2-[1-[2-(4-amino-5-chloro-2-met hoxybenzoyl)oxyethyl]piperidin-4-yl]ethylamin o]-12-oxododecanoyl]amino]ethyl]piperidin-1-y l]ethyl 4-amino-5-chloro-2-methoxybenzoate
  • MW: 905.989 | Formula: C46H70Cl2N6O8
  • H donors: 4 H acceptors: 4 LogP: 7.9 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(N)c(cc1C(=O)OCCN1CCC(CC1)CCNC(=O)CCCCCCCCCCC(=O)NCCC1CCN(CC1)CCOC(=O)c1cc(Cl)c(cc1OC)N)Cl
  • InChi: 1S/C46H70Cl2N6O8/c1-59-41-31-39(49)37(47)29-35(41)45(57)61-27-25-53-21-15-33(16-22-53)13-19-51-43(55)11-9-7-5-3-4-6-8-10-12-44(56)52-20-14-34-17-23-54(24-18-34)26-28-62-46(58)36-30-38(48)40(50)32-42(36)60-2/h29-34H,3-28,49-50H2,1-2H3,(H,51,55)(H,52,56)
  • InChiKey: BEBWFSLBSVUCNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[2-[[12-[2-[1-[2-(4-amino-5-chloro-2-methoxy-benzoyl)oxyethyl]-4-piperidyl]ethylamino]-12-oxo-dodecanoyl]amino]ethyl]-1-piperidyl]ethyl 4-amino-5-chloro-2-methoxy-benzoate
  • 4-amino-5-chloro-2-methoxybenzoic acid 2-[4-[2-[[12-[2-[1-[2-[(4-amino-5-chloro-2-methoxyphenyl)-oxomethoxy]ethyl]-4-piperidinyl]ethylamino]-1,12-dioxododecyl]amino]ethyl]-1-piperidinyl]ethyl ester
  • 2-[4-[2-[[12-[2-[1-[2-(4-azanyl-5-chloro-2-methoxy-phenyl)carbonyloxyethyl]piperidin-4-yl]ethylamino]-12-oxo-dodecanoyl]amino]ethyl]piperidin-1-yl]ethyl 4-azanyl-5-chloro-2-methoxy-benzoate
  • 4-amino-5-chloro-2-methoxy-benzoic acid 2-[4-[2-[[12-[2-[1-[2-(4-amino-5-chloro-2-methoxy-benzoyl)oxyethyl]-4-piperidyl]ethylamino]-12-keto-dodecanoyl]amino]ethyl]piperidino]ethyl ester
  • 4-amino-5-chloro-2-methoxy-benzoic acid 2-[4-[2-[[12-[2-[1-[2-(4-amino-5-chloro-2-methoxy-benzoyl)oxyethyl]-4-piperidyl]ethylamino]-12-keto-dodecanoyl]amino]ethyl]-1-piperidyl]ethyl ester
  • 2-[4-[2-[[12-[2-[1-[2-(4-amino-5-chloro-2-methoxy-phenyl)carbonyloxyethyl]piperidin-4-yl]ethylamino]-12-oxo-dodecanoyl]amino]ethyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxy-benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled 388 aa 314 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Schistosoma mansoni thyroid hormone receptor 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0125 1 1
Schistosoma mansoni nuclear hormone receptor 0.0125 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0125 1 1
Brugia malayi nuclear hormone receptor 0.0125 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0125 1 1
Schistosoma mansoni coup transcription factor 0.0125 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0125 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0125 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0125 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0125 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0125 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0125 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0125 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0125 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0125 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0125 1 1
Brugia malayi nuclear receptor NHR-88 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0125 1 1
Schistosoma mansoni thyroid hormone receptor 0.0125 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0125 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0125 1 1
Echinococcus granulosus FTZ F1 alpha 0.0125 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0125 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0125 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0125 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0125 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0125 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0125 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0125 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0125 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0125 1 1
Brugia malayi steroid hormone receptor 0.0125 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0125 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0125 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0125 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0125 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0125 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0125 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0125 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0125 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0125 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0125 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0125 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0125 1 1
Onchocerca volvulus 0.0125 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0125 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0125 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0125 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0125 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 6 % Agonist activity at human 5HT4e receptor expressed in C6 cells assessed as cAMP accumulation relative to 5HT ChEMBL. 17676726
Activity (functional) = 6 % Agonist activity at human 5HT4e receptor expressed in C6 cells assessed as cAMP accumulation relative to 5HT ChEMBL. 17676726
Activity (functional) = 108 % Activity at 5HT4 receptor fused with RLuc and YFP fusion proteins expressed in CHO cells by BRET dimerization assay relative to control ChEMBL. 17676726
Activity (functional) = 108 % Activity at 5HT4 receptor fused with RLuc and YFP fusion proteins expressed in CHO cells by BRET dimerization assay relative to control ChEMBL. 17676726
cAMP (functional) = 6 % Percent cAMP production in C6 glial cells expressing human 5-hydroxytryptamine 4 receptor ChEMBL. 16190749
cAMP (functional) = 6 % Percent cAMP production in C6 glial cells expressing human 5-hydroxytryptamine 4 receptor ChEMBL. 16190749
Ki (functional) = 9 nM Displacement of [3H]GR113808 from human 5HT4e receptor expessed in C6 cells ChEMBL. 17676726
Ki (functional) = 9 nM Displacement of [3H]GR113808 from human 5HT4e receptor expessed in C6 cells ChEMBL. 17676726
Ki (binding) = 18 nM Binding affinity for 5-HT4 receptor using [3H]-GR-113,808 ChEMBL. 16190749
Ki (binding) = 18 nM Binding affinity for 5-HT4 receptor using [3H]-GR-113,808 ChEMBL. 16190749

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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