Detailed information for compound 1595332

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 723.844 | Formula: C37H41N9O5S
  • H donors: 3 H acceptors: 7 LogP: 4.46 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1CCN(CC1)CC1SC(N(C1=O)c1ccc(cc1)Nc1nc(nc(n1)N(C)C)Oc1cc(=O)n(c2c1cccc2)C)c1ccc(cc1O)O
  • InChi: 1S/C37H41N9O5S/c1-5-44-16-18-45(19-17-44)22-31-33(50)46(34(52-31)27-15-14-25(47)20-29(27)48)24-12-10-23(11-13-24)38-35-39-36(42(2)3)41-37(40-35)51-30-21-32(49)43(4)28-9-7-6-8-26(28)30/h6-15,20-21,31,34,47-48H,5,16-19,22H2,1-4H3,(H,38,39,40,41)
  • InChiKey: NCRUOQUSMTUYTO-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0249 0.972 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0015 0.028 0.028
Brugia malayi photoreceptor-specific nuclear receptor 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Echinococcus multilocularis transcription factor Dp 1 0.0148 0.5657 0.5657
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0206 0.7989 0.7989
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0249 0.972 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0015 0.028 0.028
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0015 0.028 0.028
Schistosoma mansoni coup transcription factor 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0015 0.028 0.028
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0015 0.028 0.028
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0256 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0015 0.028 0.028
Schistosoma mansoni nuclear hormone receptor 0.0015 0.028 0.028
Echinococcus multilocularis thyroid hormone receptor alpha 0.0015 0.028 0.028
Brugia malayi Steroid receptor seven-up type 2 0.0015 0.028 0.028
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0256 1 1
Onchocerca volvulus 0.0015 0.028 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0015 0.028 0.028
Echinococcus granulosus transcription factor Dp 1 0.0148 0.5657 0.5657
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0015 0.028 0.028
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0256 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0256 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0015 0.028 0.028
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0249 0.972 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0249 0.972 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0015 0.028 0.5
Echinococcus granulosus FTZ F1 alpha 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0015 0.028 0.028
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0256 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Brugia malayi steroid hormone receptor 0.0015 0.028 0.028
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0015 0.028 0.028
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0249 0.972 0.5
Schistosoma mansoni thyroid hormone receptor 0.0015 0.028 0.028
Echinococcus multilocularis ecdysone induced protein 78C 0.0015 0.028 0.028
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0015 0.028 0.028
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0256 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0015 0.028 0.028
Brugia malayi ecdysteroid receptor 0.0015 0.028 0.028
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.028 0.028
Brugia malayi nuclear receptor NHR-88 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0015 0.028 0.028
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0249 0.972 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.028 0.028
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0015 0.028 0.028
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0015 0.028 0.028
Schistosoma mansoni thyroid hormone receptor 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0015 0.028 0.028
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0256 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0015 0.028 0.028
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0249 0.972 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.028 0.028
Schistosoma mansoni retinoic acid receptor RXR 0.0206 0.7989 0.7989
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0015 0.028 0.028
Schistosoma mansoni RAR-like nuclear receptor 0.0015 0.028 0.028
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0015 0.028 0.028
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0256 1 0.5
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0249 0.972 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0015 0.028 0.028
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0015 0.028 0.028
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0015 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0015 0.028 0.028
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0198 0.7675 0.7675
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0015 0.028 0.028
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0256 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0015 0.028 0.5
Brugia malayi nuclear hormone receptor 0.0015 0.028 0.028
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0015 0.028 0.028
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0249 0.972 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0015 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0015 0.028 0.028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0015 0.028 0.028
Onchocerca volvulus Protein ultraspiracle homolog 0.0015 0.028 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0015 0.028 0.028
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0015 0.028 0.028
Echinococcus multilocularis FTZ F1 alpha 0.0015 0.028 0.028
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0015 0.028 0.028

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) < 10 mm Antifungal activity against Candida albicans at 100 ug/disc after 24 hrs by disc diffusion method ChEMBL. 22182927
IZ (functional) = 15 mm Antibacterial activity against Escherichia coli at 100 ug/disc after 24 hrs by disc diffusion method ChEMBL. 22182927
MIC (functional) = 100 ug ml-1 Antibacterial activity against Escherichia coli after 24 hrs by agar streak dilution method ChEMBL. 22182927
MIC (functional) = 100 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by agar streak dilution method ChEMBL. 22182927

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

No literature references available for this target.

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