Detailed information for compound 16283

Basic information

Technical information
  • TDR Targets ID: 16283
  • Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-( 2-hydroxyethyl)-4-methylpyrazole-3-carboxamid e
  • MW: 424.708 | Formula: C19H16Cl3N3O2
  • H donors: 2 H acceptors: 3 LogP: 4.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl
  • InChi: 1S/C19H16Cl3N3O2/c1-11-17(19(27)23-8-9-26)24-25(16-7-6-14(21)10-15(16)22)18(11)12-2-4-13(20)5-3-12/h2-7,10,26H,8-9H2,1H3,(H,23,27)
  • InChiKey: ALGPHUCTXNRLQM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)-4-methyl-pyrazole-3-carboxamide
  • 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)-4-methyl-3-pyrazolecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus adenosylhomocysteinase 0.0294 1 0.5
Leishmania major S-adenosylhomocysteine hydrolase 0.0294 1 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0294 1 0.5
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0294 1 0.5
Plasmodium falciparum adenosylhomocysteinase 0.0294 1 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0294 1 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0294 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0294 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0294 1 1
Echinococcus multilocularis adenosylhomocysteinase 0.0294 1 0.5
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0294 1 0.5
Entamoeba histolytica adenosylhomocysteinase, putative 0.0294 1 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.0294 1 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0294 1 0.5
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0294 1 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0294 1 0.5
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0294 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0294 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1670000 nM The effective concentration using [35S]-GTP-gammaS binding assay in rat membranes ChEMBL. 12061874
Emax (functional) = -76.5 Maximum concentration based on [35S]-GTP-gammaS binding assay in rat membranes ChEMBL. 12061874
Inhibition (binding) = 69 % Evaluated for binding affinity of the compound towards human Cannabinoid receptor 1 at a concentration of 20 microM ChEMBL. 14980654
Inhibition (binding) = 69 % Evaluated for binding affinity of the compound towards human Cannabinoid receptor 1 at a concentration of 20 microM ChEMBL. 14980654
Ki (binding) = 343 nM Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation ChEMBL. 12061874
Ki (binding) = 343 nM Binding affinity in a competition assay by displacement of [3H]- SR-141,716 from Cannabinoid receptor 1 in rat whole brain membrane preparation ChEMBL. 12061874
Ki (binding) = 385 nM Binding affinity in a competition assay by displacement of [3H]- CP 55 940 from Cannabinoid receptor 1 in rat whole brain membrane preparation ChEMBL. 12061874
Ki (binding) = 385 nM Binding affinity in a competition assay by displacement of [3H]- CP 55 940 from Cannabinoid receptor 1 in rat whole brain membrane preparation ChEMBL. 12061874
Ki (binding) = 4270 nM Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]-CP- 55 940 as radioligand ChEMBL. 12061874
Ki (binding) = 4270 nM Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]-CP- 55 940 as radioligand ChEMBL. 12061874
Selectivity (binding) = 11 Selectivity measured as CB2/CB1 ChEMBL. 12061874

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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