Detailed information for compound 1077903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.549 | Formula: C25H33N3O
  • H donors: 2 H acceptors: 0 LogP: 6.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1cc(c([nH]1)/C=C/1\N=C(C=C1OC)c1ccc[nH]1)CCC1CCCCC1
  • InChi: 1S/C25H33N3O/c1-3-8-20-15-19(13-12-18-9-5-4-6-10-18)22(27-20)16-24-25(29-2)17-23(28-24)21-11-7-14-26-21/h7,11,14-18,26-27H,3-6,8-10,12-13H2,1-2H3/b24-16-
  • InChiKey: NHMVWRUDLBWHPO-JLPGSUDCSA-N  

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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00209703 0.0456068 0.046976
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.00110783 0.00488363 0.00503024
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00209703 0.0456068 0.0456068
Onchocerca volvulus 0.00209703 0.0456068 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.00209703 0.0456068 0.046976
Schistosoma mansoni RAR-like nuclear receptor 0.00209703 0.0456068 0.046976
Echinococcus multilocularis FTZ F1 alpha 0.00209703 0.0456068 0.046976
Brugia malayi nuclear receptor NHR-88 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) steroid hormone receptor 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) hypothetical protein 0.00110783 0.00488363 0.00488363
Loa Loa (eye worm) hypothetical protein 0.00110783 0.00488363 0.00488363
Schistosoma mansoni coup transcription factor 0.00209703 0.0456068 0.046976
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.00110783 0.00488363 0.00503024
Onchocerca volvulus Protein ultraspiracle homolog 0.00209703 0.0456068 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00209703 0.0456068 0.0456068
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00209703 0.0456068 0.046976
Brugia malayi Nuclear hormone receptor-like 1 0.00110783 0.00488363 0.00488363
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Echinococcus granulosus ecdysone induced protein 78C 0.00209703 0.0456068 0.046976
Onchocerca volvulus Bile acid receptor homolog 0.00209703 0.0456068 1
Leishmania major fatty acid transporter protein-like protein 0.0245241 0.968879 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00209703 0.0456068 0.046976
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00209703 0.0456068 0.0456068
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00209703 0.0456068 0.046976
Echinococcus granulosus FTZ F1 alpha 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00209703 0.0456068 0.0456068
Schistosoma mansoni nuclear hormone receptor 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Brugia malayi steroid hormone receptor 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.00110783 0.00488363 0.00488363
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00209703 0.0456068 0.0456068
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) AMP-binding enzyme family protein 0.02528 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00209703 0.0456068 0.046976
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00209703 0.0456068 0.0456068
Brugia malayi hypothetical protein 0.00110783 0.00488363 0.00488363
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0245721 0.970853 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00209703 0.0456068 0.046976
Brugia malayi nuclear receptor RXR 0.00110783 0.00488363 0.00488363
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00209703 0.0456068 0.0456068
Brugia malayi nuclear hormone receptor 0.00209703 0.0456068 0.0456068
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00209703 0.0456068 0.0456068
Brugia malayi Nuclear hormone receptor-like 1 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) hypothetical protein 0.00110783 0.00488363 0.00488363
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0245721 0.970853 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00209703 0.0456068 0.0456068
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00209703 0.0456068 0.046976
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00209703 0.0456068 0.046976
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00209703 0.0456068 0.0456068
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00209703 0.0456068 0.046976
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00209703 0.0456068 0.046976
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00209703 0.0456068 0.0456068
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00209703 0.0456068 0.046976
Echinococcus multilocularis ecdysone induced protein 78C 0.00209703 0.0456068 0.046976
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) hypothetical protein 0.00110783 0.00488363 0.00488363
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) hypothetical protein 0.00110783 0.00488363 0.00488363
Brugia malayi Steroid receptor seven-up type 2 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00209703 0.0456068 0.0456068
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0245241 0.968879 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00209703 0.0456068 0.046976
Brugia malayi ecdysteroid receptor 0.00209703 0.0456068 0.0456068
Brugia malayi hypothetical protein 0.00110783 0.00488363 0.00488363
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0245721 0.970853 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00110783 0.00488363 0.00503024
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Echinococcus multilocularis thyroid hormone receptor alpha 0.00209703 0.0456068 0.046976
Schistosoma mansoni thyroid hormone receptor 0.00209703 0.0456068 0.046976
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00209703 0.0456068 0.0456068
Brugia malayi Nuclear hormone receptor-like 1 0.00110783 0.00488363 0.00488363
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00209703 0.0456068 0.046976
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00209703 0.0456068 0.046976
Brugia malayi AMP-binding enzyme family protein 0.02528 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.00110783 0.00488363 0.00503024
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.00209703 0.0456068 1
Schistosoma mansoni thyroid hormone receptor 0.00209703 0.0456068 0.046976
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00209703 0.0456068 0.0456068
Schistosoma mansoni retinoic acid receptor RXR 0.00209703 0.0456068 0.046976
Brugia malayi photoreceptor-specific nuclear receptor 0.00209703 0.0456068 0.0456068
Echinococcus granulosus long chain fatty acid transport protein 4 0.0245721 0.970853 1
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.02528 1 0.5
Schistosoma mansoni FFA transport protein 0.0245721 0.970853 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00209703 0.0456068 0.0456068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00209703 0.0456068 0.0456068
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0245241 0.968879 0.5
Loa Loa (eye worm) hypothetical protein 0.00209703 0.0456068 0.0456068
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00209703 0.0456068 0.0456068

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 84.5 % Toxicity in Plasmodium yoelii infected CF-1 mouse assessed as weight loss at 25 mg/kg, po qd for 3 days relative to control ChEMBL. 21736388
Activity (functional) = 97 % Antimalarial activity Plasmodium yoelii infected in CF-1 mouse assessed as reduction of parasitemia at 5 mg/kg, po qd for 3 days administered 24 hrs after infection measured after 24 hrs last dose relative to control ChEMBL. 21736388
Activity (functional) = 100 % Antimalarial activity Plasmodium yoelii infected in CF-1 mouse assessed as reduction of parasitemia at 25 mg/kg, po qd for 3 days administered 24 hrs after infection measured after 24 hrs last dose relative to control ChEMBL. 21736388
Activity (ADMET) = 101.5 % Toxicity in Plasmodium yoelii infected CF-1 mouse assessed as weight loss at 5 mg/kg, po qd for 3 days relative to control ChEMBL. 21736388
IC50 (functional) = 1.3 nM Antimalarial activity multidrug-resistant Plasmodium falciparum Dd2 after 72 hrs by SYBR Green I based fluorescence assay ChEMBL. 21736388
IC50 (functional) = 1.7 nM Antimalarial activity Plasmodium falciparum D6 after 72 hrs by SYBR Green I based fluorescence assay ChEMBL. 21736388

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21736388

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

No literature references available for this target.

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