Detailed information for compound 148876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.041 | Formula: C22H25ClN4O5S2
  • H donors: 3 H acceptors: 5 LogP: 3.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCCNc1cc(Cl)c(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2c(c1C#N)CCC2
  • InChi: 1S/C22H25ClN4O5S2/c23-17-12-18(25-5-2-8-28)20(34(30,31)27-6-9-32-10-7-27)11-15(17)21(29)26-22-16(13-24)14-3-1-4-19(14)33-22/h11-12,25,28H,1-10H2,(H,26,29)
  • InChiKey: FOOAFKITLZNIPG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 nuclear receptor 2DBD gamma 0.0039 0.0513 0.0567
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0226 0.0249
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0341 0.9049 0.9049
Plasmodium falciparum arginase 0.0167 0.4128 1
Brugia malayi nuclear hormone receptor 0.0039 0.0513 0.0567
Brugia malayi ecdysteroid receptor 0.0039 0.0513 0.0567
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0341 0.9049 1
Schistosoma mansoni hypothetical protein 0.0303 0.7969 0.7969
Schistosoma mansoni importin beta-1 0.0028 0.0226 0.0226
Schistosoma mansoni arginase 0.0167 0.4128 0.4128
Brugia malayi steroid hormone receptor 0.0039 0.0513 0.0567
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0039 0.0513 0.5
Schistosoma mansoni coup transcription factor 0.0039 0.0513 0.0513
Trichomonas vaginalis conserved hypothetical protein 0.0167 0.4128 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0039 0.0513 0.0567
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0039 0.0513 0.0513
Echinococcus granulosus importin subunit beta 1 0.0028 0.0226 0.0249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0039 0.0513 0.0567
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0039 0.0513 0.0567
Brugia malayi RNA, U transporter 1 0.0081 0.1701 0.188
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.0513 0.0567
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0039 0.0513 0.0567
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0039 0.0513 0.0567
Brugia malayi Nuclear hormone receptor-like 1 0.0039 0.0513 0.0567
Schistosoma mansoni thyroid hormone receptor 0.0039 0.0513 0.0513
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0039 0.0513 0.0567
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0039 0.0513 0.0567
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0039 0.0513 0.0567
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0341 0.9049 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.0513 0.0567
Leishmania major agmatinase-like protein 0.0061 0.1136 0.262
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.0513 0.0567
Schistosoma mansoni hypothetical protein 0.0167 0.4128 0.4128
Onchocerca volvulus 0.0039 0.0513 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0039 0.0513 0.0567
Echinococcus multilocularis arginase 2, mitochondrial 0.0167 0.4128 0.4562
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0039 0.0513 0.0567
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0039 0.0513 0.0513
Schistosoma mansoni nuclear hormone receptor 0.0039 0.0513 0.0513
Plasmodium vivax arginase, putative 0.0167 0.4128 1
Trypanosoma brucei agmatinase, putative 0.0061 0.1136 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0341 0.9049 1
Schistosoma mansoni hypothetical protein 0.0167 0.4128 0.4128
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Echinococcus multilocularis snurportin 1 0.0303 0.7969 0.8807
Onchocerca volvulus Protein ultraspiracle homolog 0.0039 0.0513 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0039 0.0513 0.0567
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0039 0.0513 0.0513
Loa Loa (eye worm) steroid hormone receptor 0.0039 0.0513 0.0567
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.0513 0.0567
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.0513 0.0567
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Echinococcus granulosus geminin 0.0167 0.4128 0.4562
Schistosoma mansoni thyroid hormone receptor 0.0039 0.0513 0.0513
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0039 0.0513 0.0567
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0039 0.0513 0.0567
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0226 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0039 0.0513 0.0567
Echinococcus granulosus arginase 2 mitochondrial 0.0167 0.4128 0.4562
Echinococcus multilocularis FTZ F1 alpha 0.0039 0.0513 0.0567
Trypanosoma cruzi arginase, putative 0.0061 0.1136 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.7969 0.8807
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.0513 0.0567
Schistosoma mansoni RAR-like nuclear receptor 0.0039 0.0513 0.0513
Echinococcus granulosus FTZ F1 alpha 0.0039 0.0513 0.0567
Schistosoma mansoni retinoic acid receptor RXR 0.0039 0.0513 0.0513
Leishmania major arginase 0.0167 0.4128 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0226 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0039 0.0513 0.0567
Echinococcus multilocularis 0.0167 0.4128 0.4562
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0039 0.0513 0.0513
Echinococcus multilocularis ecdysone induced protein 78C 0.0039 0.0513 0.0567
Entamoeba histolytica Arginase, putative 0.0167 0.4128 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0039 0.0513 0.0567
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.0513 0.0567
Echinococcus granulosus ecdysone induced protein 78C 0.0039 0.0513 0.0567
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0039 0.0513 0.0567
Echinococcus multilocularis geminin 0.0167 0.4128 0.4562
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0039 0.0513 0.0567
Trypanosoma cruzi agmatinase, putative 0.0061 0.1136 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0039 0.0513 0.0513
Trypanosoma cruzi agmatinase, putative 0.0061 0.1136 1
Trichomonas vaginalis Arginase, putative 0.0167 0.4128 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0039 0.0513 0.0513
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.0513 0.0567
Brugia malayi nuclear receptor NHR-88 0.0039 0.0513 0.0567
Brugia malayi Importin beta-1 subunit 0.0028 0.0226 0.0249
Trypanosoma cruzi arginase, putative 0.0061 0.1136 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0039 0.0513 0.0567
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0039 0.0513 0.0513
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0039 0.0513 0.0567
Trichomonas vaginalis conserved hypothetical protein 0.0167 0.4128 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Echinococcus granulosus snurportin 1 0.0303 0.7969 0.8807
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0039 0.0513 0.0567
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.0513 0.0567
Onchocerca volvulus Bile acid receptor homolog 0.0039 0.0513 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Echinococcus multilocularis thyroid hormone receptor alpha 0.0039 0.0513 0.0567
Echinococcus granulosus 3'partial|arginase 2 mitochondrial 0.0167 0.4128 0.4562
Loa Loa (eye worm) hypothetical protein 0.0039 0.0513 0.0567
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0341 0.9049 1
Brugia malayi Steroid receptor seven-up type 2 0.0039 0.0513 0.0567
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0039 0.0513 0.0567
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0039 0.0513 0.0567
Brugia malayi photoreceptor-specific nuclear receptor 0.0039 0.0513 0.0567

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae. ChEMBL. 14684340
IC50 (binding) > 100 uM Inhibition of Streptococcus pneumoniae MurF ChEMBL. 17988876
IC50 (binding) > 100 uM Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae. ChEMBL. 14684340
IC50 (binding) > 100 uM Inhibition of Streptococcus pneumoniae MurF ChEMBL. 17988876

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.