Detailed information for compound 1829476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.398 | Formula: C27H23BrF2N4O2
  • H donors: 1 H acceptors: 3 LogP: 6.1 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCCCn1c2ccc(cc2c2c1cccc2)NC(=O)CCCc1onc(n1)c1ccc(cc1Br)F
  • InChi: 1S/C27H23BrF2N4O2/c28-22-15-17(30)9-11-20(22)27-32-26(36-33-27)8-3-7-25(35)31-18-10-12-24-21(16-18)19-5-1-2-6-23(19)34(24)14-4-13-29/h1-2,5-6,9-12,15-16H,3-4,7-8,13-14H2,(H,31,35)
  • InChiKey: QCTHVIAWLJWWSO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Schistosoma mansoni nuclear receptor nhr-48 0.0154 0.2582 0.2582
Echinococcus granulosus Nuclear hormone receptor HR96 0.0154 0.2582 0.2582
Schistosoma mansoni nuclear receptor 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Brugia malayi tailless protein 0.0154 0.2582 0.2582
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0327 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0327 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0327 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0154 0.2582 0.2582
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Brugia malayi Nuclear hormone receptor E75 0.0154 0.2582 0.2582
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0327 1 1
Brugia malayi nuclear receptor RXR 0.0154 0.2582 0.2582
Brugia malayi Nuclear hormone receptor-like 1 0.0173 0.3376 0.3376
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Brugia malayi Nuclear hormone receptor-like 1 0.0327 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0173 0.3376 0.3376
Onchocerca volvulus 0.0327 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0327 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0154 0.2582 0.2582
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0094 0 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0154 0.2582 0.2582
Schistosoma mansoni thyroid hormone receptor 0.0327 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0173 0.3376 0.3376
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0154 0.2582 0.2582
Brugia malayi hypothetical protein 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0327 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0094 0 0.5
Brugia malayi nuclear receptor RXR 0.0173 0.3376 0.3376
Echinococcus multilocularis ecdysone induced protein 78C 0.0327 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.3376 0.3376
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0327 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0173 0.3376 0.3376
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0327 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0094 0 0.5
Brugia malayi hypothetical protein 0.0154 0.2582 0.2582
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0154 0.2582 0.2582
Loa Loa (eye worm) nuclear receptor NHR-67 0.0154 0.2582 0.2582
Schistosoma mansoni RAR-like nuclear receptor 0.0327 1 1
Loa Loa (eye worm) DR-78 0.0154 0.2582 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0327 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0327 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0173 0.3376 0.3376
Echinococcus granulosus FTZ F1 alpha 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Leishmania major methionine aminopeptidase 2, putative 0.0094 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0173 0.3376 0.3376
Echinococcus granulosus thyroid hormone receptor alpha 0.0154 0.2582 0.2582
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0327 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0327 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0154 0.2582 0.2582
Onchocerca volvulus 0.0154 0.2582 0.2582
Brugia malayi Steroid receptor seven-up type 2 0.0327 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0327 1 1
Schistosoma mansoni nuclear hormone receptor 0.0154 0.2582 0.2582
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Brugia malayi steroid hormone receptor 0.0327 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0173 0.3376 0.3376
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0094 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0154 0.2582 0.2582
Brugia malayi ecdysone receptor 0.0154 0.2582 0.2582
Echinococcus granulosus Nuclear hormone receptor HR96 0.0154 0.2582 0.2582
Schistosoma mansoni nuclear receptor 0.0154 0.2582 0.2582
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0094 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.3376 0.3376
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0327 1 1
Schistosoma mansoni nuclear hormone receptor 0.0154 0.2582 0.2582
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0327 1 1
Schistosoma mansoni thyroid hormone receptor 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0327 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0327 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0094 0 0.5
Brugia malayi nuclear hormone receptor 0.0154 0.2582 0.2582
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0327 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0154 0.2582 0.2582
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0094 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Giardia lamblia Methionine aminopeptidase 0.0094 0 0.5
Schistosoma mansoni zinc finger protein 0.0154 0.2582 0.2582
Echinococcus multilocularis thyroid hormone receptor alpha 0.0327 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0154 0.2582 0.2582
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0327 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0327 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0327 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0173 0.3376 0.3376
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0327 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0154 0.2582 0.2582
Brugia malayi nuclear receptor NHR-88 0.0327 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0173 0.3376 0.3376
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0154 0.2582 0.2582
Schistosoma mansoni nuclear hormone receptor 0.0327 1 1
Schistosoma mansoni coup transcription factor 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Brugia malayi nuclear receptor NHR-88 0.0154 0.2582 0.2582
Onchocerca volvulus 0.0154 0.2582 0.2582
Plasmodium falciparum methionine aminopeptidase 2 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.2582 0.2582
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0327 1 1
Brugia malayi hypothetical protein 0.0173 0.3376 0.3376
Brugia malayi hypothetical protein 0.0173 0.3376 0.3376
Loa Loa (eye worm) hypothetical protein 0.0173 0.3376 0.3376
Brugia malayi conserved hypotetical protein 0.0154 0.2582 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0327 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0154 0.2582 0.2582
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0094 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0327 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0094 0 0.5
Brugia malayi nuclear receptor NHR-67 0.0154 0.2582 0.2582
Loa Loa (eye worm) steroid hormone receptor 0.0327 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0154 0.2582 0.2582
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0154 0.2582 0.2582
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0154 0.2582 0.2582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0327 1 1
Brugia malayi nuclear hormone receptor 0.0327 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0154 0.2582 0.2582
Echinococcus multilocularis FTZ F1 alpha 0.0327 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0327 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0327 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0327 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0094 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0327 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0327 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 25 % Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells at 1 uM ChEMBL. 24139843

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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