Detailed information for compound 1637633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.751 | Formula: C23H16Cl3N3O2
  • H donors: 2 H acceptors: 3 LogP: 6.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)Nc1cccc(c1)O
  • InChi: 1S/C23H16Cl3N3O2/c1-13-21(23(31)27-17-3-2-4-18(30)12-17)28-29(20-10-9-16(25)11-19(20)26)22(13)14-5-7-15(24)8-6-14/h2-12,30H,1H3,(H,27,31)
  • InChiKey: KBDDMDHJOCKTJB-UHFFFAOYSA-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 cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0 0.5
Toxoplasma gondii cathepsin CPC1 0.0789 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0789 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0789 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0789 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0789 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0 0.5
Brugia malayi steroid hormone receptor 0.0012 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.049 0.6146 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0 0.5
Brugia malayi ecdysteroid receptor 0.0012 0 0.5
Brugia malayi nuclear hormone receptor 0.0012 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.0789 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0789 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0422 0.5281 0.5281

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 887 nM Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 6 hrs by luciferase reporter gene assay ChEMBL. 24936232
EC50 (functional) = 989 nM Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 16 hrs by luciferase reporter gene assay ChEMBL. 24936232
Ki (binding) = 52 nM Displacement of [3H]-CP55940 from CB1 receptor after 90 mins by liquid scintillation counting ChEMBL. 24936232

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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