Detailed information for compound 441116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 949.083 | Formula: C50H40N6O8S3
  • H donors: 2 H acceptors: 2 LogP: 11.67 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=c1oc(nn1C(Cc1ccco1)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(n1nc(oc1=S)COc1cccc2c1cccc2)Cc1ccco1)COc1cccc2c1cccc2
  • InChi: 1S/C50H40N6O8S3/c57-67(58,39-23-19-35(20-24-39)51-45(29-37-13-7-27-59-37)55-49(65)63-47(53-55)31-61-43-17-5-11-33-9-1-3-15-41(33)43)40-25-21-36(22-26-40)52-46(30-38-14-8-28-60-38)56-50(66)64-48(54-56)32-62-44-18-6-12-34-10-2-4-16-42(34)44/h1-28,45-46,51-52H,29-32H2
  • InChiKey: KIJHOAQBJFSMLS-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
Onchocerca volvulus 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0073 0.4576 0.4576
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0138 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0065 0.3926 0.3926
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0138 1 1
Schistosoma mansoni nuclear hormone receptor 0.0065 0.3926 0.3926
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0138 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0065 0.3926 0.3926
Schistosoma mansoni retinoic acid receptor RXR 0.0138 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0138 1 1
Schistosoma mansoni coup transcription factor 0.0138 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0138 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.4576 0.4576
Echinococcus multilocularis FTZ F1 alpha 0.0138 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0138 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0138 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.3926 0.3926
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0138 1 1
Brugia malayi nuclear receptor NHR-88 0.0065 0.3926 0.3926
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0073 0.4576 0.4576
Echinococcus granulosus ecdysone induced protein 78C 0.0138 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0065 0.3926 0.3926
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0138 1 1
Brugia malayi conserved hypotetical protein 0.0065 0.3926 0.3926
Brugia malayi nuclear receptor NHR-88 0.0138 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0138 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0138 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0065 0.3926 0.3926
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0138 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0065 0.3926 0.3926
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0138 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0138 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0065 0.3926 0.3926
Loa Loa (eye worm) DR-78 0.0065 0.3926 0.3926
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0073 0.4576 0.4576
Brugia malayi hypothetical protein 0.0073 0.4576 0.4576
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.3926 0.3926
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0138 1 1
Brugia malayi nuclear hormone receptor 0.0138 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0138 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0073 0.4576 0.4576
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0065 0.3926 0.3926
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0138 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0138 1 1
Brugia malayi Nuclear hormone receptor E75 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0073 0.4576 0.4576
Brugia malayi Steroid receptor seven-up type 2 0.0138 1 1
Onchocerca volvulus 0.0065 0.3926 0.3926
Brugia malayi Nuclear hormone receptor E75 0.0065 0.3926 0.3926
Echinococcus granulosus Nuclear hormone receptor HR96 0.0065 0.3926 0.3926
Echinococcus multilocularis nuclear receptor nhr 48 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0073 0.4576 0.4576
Schistosoma mansoni nuclear receptor 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0065 0.3926 0.3926
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0065 0.3926 0.3926
Brugia malayi Nuclear hormone receptor-like 1 0.0073 0.4576 0.4576
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Brugia malayi photoreceptor-specific nuclear receptor 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0138 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.4576 0.4576
Schistosoma mansoni nuclear receptor 0.0065 0.3926 0.3926
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0138 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0138 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0138 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0138 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0138 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Schistosoma mansoni RAR-like nuclear receptor 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Brugia malayi nuclear hormone receptor family member odr-7 0.0065 0.3926 0.3926
Loa Loa (eye worm) nuclear receptor NHR-67 0.0065 0.3926 0.3926
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Brugia malayi nuclear receptor RXR 0.0073 0.4576 0.4576
Brugia malayi hypothetical protein 0.0073 0.4576 0.4576
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.4576 0.4576
Schistosoma mansoni steroid hormone receptor ad4bp 0.0138 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Schistosoma mansoni thyroid hormone receptor 0.0138 1 1
Schistosoma mansoni thyroid hormone receptor 0.0138 1 1
Brugia malayi tailless protein 0.0065 0.3926 0.3926
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0138 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0073 0.4576 0.4576
Brugia malayi steroid hormone receptor 0.0138 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0065 0.3926 0.3926
Echinococcus granulosus nuclear receptor nhr 48 0.0065 0.3926 0.3926
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0065 0.3926 0.3926
Brugia malayi nuclear hormone receptor family member nhr-6 0.0065 0.3926 0.3926
Brugia malayi hypothetical protein 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Brugia malayi nuclear hormone receptor 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0138 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0065 0.3926 0.3926
Brugia malayi Nuclear hormone receptor-like 1 0.0073 0.4576 0.4576
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0138 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0138 1 1
Brugia malayi nuclear receptor RXR 0.0065 0.3926 0.3926
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0065 0.3926 0.3926
Schistosoma mansoni nuclear hormone receptor 0.0138 1 1
Schistosoma mansoni zinc finger protein 0.0065 0.3926 0.3926
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0065 0.3926 0.3926
Schistosoma mansoni nuclear hormone receptor 0.0065 0.3926 0.3926
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0138 1 1
Brugia malayi ecdysone receptor 0.0065 0.3926 0.3926
Echinococcus granulosus Nuclear hormone receptor HR96 0.0065 0.3926 0.3926
Echinococcus granulosus FTZ F1 alpha 0.0138 1 1
Brugia malayi hypothetical protein 0.0065 0.3926 0.3926
Brugia malayi nuclear receptor NHR-67 0.0065 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.3926 0.3926

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Toxicity against Vero cells at 62.5 ug/ml after 72 hrs by MTT assay ChEMBL. 17467984
MIC (functional) = 0.72 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method using double dilution technique ChEMBL. 17467984
MIC (functional) = 0.72 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method using double dilution technique ChEMBL. 17467984
MIC (functional) = 2.12 uM Antimycobacterial activity against isoniazid-resistant Mycobacterium tuberculosis by agar dilution method using double dilution technique ChEMBL. 17467984
MIC (functional) = 2.12 uM Antimycobacterial activity against isoniazid-resistant Mycobacterium tuberculosis by agar dilution method using double dilution technique ChEMBL. 17467984

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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