Detailed information for compound 189097

Basic information

Technical information
  • TDR Targets ID: 189097
  • Name: 4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-N- [2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piper idine-1-carboxamide
  • MW: 492.358 | Formula: C21H23Cl2N7O3
  • H donors: 2 H acceptors: 5 LogP: 3.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)c1[nH]nc(c1)C1CCN(CC1)C(=O)NCCn1c(C)ncc1[N+](=O)[O-]
  • InChi: 1S/C21H23Cl2N7O3/c1-13-25-12-20(30(32)33)29(13)9-6-24-21(31)28-7-4-14(5-8-28)18-11-19(27-26-18)16-3-2-15(22)10-17(16)23/h2-3,10-12,14H,4-9H2,1H3,(H,24,31)(H,26,27)
  • InChiKey: HISHPKCGBGQDHI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-N-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]piperidine-1-carboxamide
  • 4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-N-[2-(2-methyl-5-nitro-1-imidazolyl)ethyl]-1-piperidinecarboxamide
  • 4-[5-(2,4-dichlorophenyl)-2H-pyrazol-3-yl]-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidine-1-carboxamide
  • 4-[5-(2,4-dichlorophenyl)-2H-pyrazol-3-yl]-N-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]piperidine-1-carboxamide
  • 4-[5-(2,4-dichlorophenyl)-2H-pyrazol-3-yl]-N-[2-(2-methyl-5-nitro-1-imidazolyl)ethyl]-1-piperidinecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis sodium:glucose cotransporter 2 0.3424 1 1
Brugia malayi Sodium:solute symporter family protein 0.0874 0 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.3424 1 1
Brugia malayi GH02984p 0.0874 0 0.5
Echinococcus granulosus sodium:glucose cotransporter 2 0.3424 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.3424 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0874 0 0.5
Schistosoma mansoni inositol transporter 0.3424 1 1
Echinococcus granulosus solute carrier family 5 0.3424 1 1
Echinococcus multilocularis solute carrier family 5 0.3424 1 1
Loa Loa (eye worm) hypothetical protein 0.0874 0 0.5
Onchocerca volvulus 0.0874 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0874 0 0.5
Schistosoma mansoni inositol transporter 0.3424 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2890 nM Binding affinity against mu-opiate receptor (human) using [3H]-DAMGO radioligand ChEMBL. 11585443
IC50 (binding) = 2890 nM Binding affinity against mu opiate receptor ChEMBL. 11585444
IC50 (binding) = 2890 nM Binding affinity against mu-opiate receptor (human) using [3H]-DAMGO radioligand ChEMBL. 11585443
IC50 (binding) = 2890 nM Binding affinity against mu opiate receptor ChEMBL. 11585444
IC50 (binding) = 7130 nM Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand ChEMBL. 11585443
IC50 (binding) = 7130 nM Inhibtion of ligand binding to human delta opioid receptor. ChEMBL. 11585444
IC50 (binding) = 7130 nM Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand ChEMBL. 11585443
IC50 (binding) = 7130 nM Inhibtion of ligand binding to human delta opioid receptor. ChEMBL. 11585444
IC50 (binding) > 10000 nM Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand ChEMBL. 11585443
IC50 (binding) > 10000 nM Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand ChEMBL. 11585443
logD (ADMET) = 3.4 Partition coefficient (logD7.4) ChEMBL. 11585443
S = 46.5 uM Solubility (phosphate buffered saline) ChEMBL. 11585443

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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