Detailed information for compound 1598917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.668 | Formula: C26H37N5O4S
  • H donors: 2 H acceptors: 4 LogP: 6.17 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: [N-]=[N+]=Nc1ccc(cc1)C(=O)NCCCCCCCCCCCCSC(=O)CC1CC(=O)NC(=O)C1
  • InChi: 1S/C26H37N5O4S/c27-31-30-22-13-11-21(12-14-22)26(35)28-15-9-7-5-3-1-2-4-6-8-10-16-36-25(34)19-20-17-23(32)29-24(33)18-20/h11-14,20H,1-10,15-19H2,(H,28,35)(H,29,32,33)
  • InChiKey: IKYMVYJMZOUTEZ-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
Echinococcus multilocularis geminin 0.0155 0.3222 0.5118
Schistosoma mansoni DNA topoisomerase II 0.0091 0.1354 0.4204
Echinococcus multilocularis survival motor neuron protein 1 0.0217 0.5004 1
Loa Loa (eye worm) TOPoisomerase family member 0.0091 0.1354 0.181
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0225 0.5239 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0225 0.5239 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0091 0.1354 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0389 1 1
Schistosoma mansoni hypothetical protein 0.0155 0.3222 1
Brugia malayi Probable DNA topoisomerase II 0.0091 0.1354 0.2707
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.1354 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0091 0.1354 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0091 0.1354 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0389 1 0.5
Brugia malayi hypothetical protein 0.0217 0.5004 1
Plasmodium falciparum DNA gyrase subunit B 0.0389 1 1
Giardia lamblia DNA topoisomerase II 0.0079 0.1001 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.1354 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0389 1 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0389 1 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0389 1 0.5
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0134 0.2602 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0225 0.5239 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0091 0.1354 0.2707
Echinococcus granulosus geminin 0.0155 0.3222 0.5118
Schistosoma mansoni hypothetical protein 0.0155 0.3222 1
Leishmania major mitochondrial DNA topoisomerase II 0.0225 0.5239 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.5004 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0225 0.5239 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0091 0.1354 0.2707
Echinococcus granulosus survival motor neuron protein 1 0.0217 0.5004 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (ADMET) > 30 ug ml-1 Cytotoxicity against LPS-induced mouse RAW264.7 cells treated 2 hrs before LPS challenge measured after 20 hrs by MTT assay ChEMBL. 22153343
IC50 (functional) = 4.5 ug ml-1 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production treated for 2 hrs before LPS challenge measured after 20 hrs by Griess method ChEMBL. 22153343
IC50 (ADMET) = 4.5 ug ml-1 Cytotoxicity against LPS-induced mouse RAW264.7 cells treated 2 hrs before LPS challenge measured after 20 hrs by MTT assay ChEMBL. 22153343

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 22153343

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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