Detailed information for compound 91202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.254 | Formula: C12H9Cl2N3O4S2
  • H donors: 2 H acceptors: 5 LogP: 1.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl)Cc1csc(n1)Cl
  • InChi: 1S/C12H9Cl2N3O4S2/c13-5-3-22-10-7(9(19)17(10)8(5)11(20)21)16-6(18)1-4-2-23-12(14)15-4/h2,7,10H,1,3H2,(H,16,18)(H,20,21)/t7-,10-/m1/s1
  • InChiKey: QQRPJUDOQWETCC-GMSGAONNSA-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
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0232 0.2952 0.2952
Brugia malayi nuclear hormone receptor 0.0232 0.2952 0.2952
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.013 0.0645 0.098
Loa Loa (eye worm) hypothetical protein 0.013 0.0645 0.0645
Onchocerca volvulus Protein ultraspiracle homolog 0.0232 0.2952 0.2952
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0232 0.2952 0.2952
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0232 0.2952 0.2952
Loa Loa (eye worm) hypothetical protein 0.0543 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0232 0.2952 0.4484
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Echinococcus multilocularis thyroid hormone receptor alpha 0.0232 0.2952 1
Brugia malayi hypothetical protein 0.013 0.0645 0.0645
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0232 0.2952 0.2952
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0232 0.2952 0.2952
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0232 0.2952 0.2952
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0232 0.2952 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0232 0.2952 0.2952
Echinococcus multilocularis ecdysone induced protein 78C 0.0232 0.2952 1
Loa Loa (eye worm) hypothetical protein 0.013 0.0645 0.0645
Echinococcus granulosus ecdysone induced protein 78C 0.0232 0.2952 0.4484
Echinococcus granulosus FTZ F1 alpha 0.0232 0.2952 0.4484
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0232 0.2952 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0232 0.2952 0.2952
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0232 0.2952 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0232 0.2952 0.2952
Brugia malayi Nuclear hormone receptor-like 1 0.013 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.013 0.0645 0.0645
Schistosoma mansoni retinoic acid receptor RXR 0.0232 0.2952 1
Brugia malayi nuclear receptor NHR-88 0.0232 0.2952 0.2952
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0232 0.2952 1
Onchocerca volvulus 0.0232 0.2952 0.2952
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.013 0.0645 0.0645
Echinococcus multilocularis FTZ F1 alpha 0.0232 0.2952 1
Brugia malayi Nuclear hormone receptor-like 1 0.0232 0.2952 0.2952
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0232 0.2952 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0232 0.2952 0.2952
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0232 0.2952 0.4484
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0232 0.2952 0.2952
Echinococcus granulosus thyroid hormone receptor alpha 0.0392 0.6582 1
Brugia malayi steroid hormone receptor 0.0522 0.9534 0.9534
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.013 0.0645 0.2184
Schistosoma mansoni nuclear hormone receptor 0.0232 0.2952 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0232 0.2952 0.2952
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0232 0.2952 0.2952
Schistosoma mansoni steroid hormone receptor ad4bp 0.0232 0.2952 1
Schistosoma mansoni thyroid hormone receptor 0.0232 0.2952 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0232 0.2952 0.4484
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0232 0.2952 0.4484
Schistosoma mansoni coup transcription factor 0.0232 0.2952 1
Loa Loa (eye worm) hypothetical protein 0.013 0.0645 0.0645
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0232 0.2952 0.2952
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0232 0.2952 0.2952
Loa Loa (eye worm) steroid hormone receptor 0.0522 0.9534 0.9534
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0232 0.2952 0.2952
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0232 0.2952 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0232 0.2952 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0232 0.2952 0.2952
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0362 0.0362
Schistosoma mansoni RAR-like nuclear receptor 0.0232 0.2952 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0232 0.2952 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0232 0.2952 0.2952
Brugia malayi nuclear receptor RXR 0.013 0.0645 0.0645
Brugia malayi hypothetical protein 0.013 0.0645 0.0645
Brugia malayi Nuclear hormone receptor-like 1 0.013 0.0645 0.0645
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0232 0.2952 1
Schistosoma mansoni thyroid hormone receptor 0.0232 0.2952 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0232 0.2952 0.2952
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0232 0.2952 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Brugia malayi MH2 domain containing protein 0.0118 0.0362 0.0362
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0232 0.2952 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0232 0.2952 0.4484
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.013 0.0645 0.2184
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0232 0.2952 0.2952
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0232 0.2952 1
Brugia malayi Steroid receptor seven-up type 2 0.0232 0.2952 0.2952
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0232 0.2952 0.4484
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0232 0.2952 0.2952
Loa Loa (eye worm) hypothetical protein 0.013 0.0645 0.0645
Onchocerca volvulus Bile acid receptor homolog 0.0543 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2952 0.2952
Schistosoma mansoni retinoid-x-receptor (RXR) 0.013 0.0645 0.2184
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0232 0.2952 0.2952
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0232 0.2952 0.4484

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 56 % Oral bioavailability in mouse ChEMBL. 3172134
MIC (functional) = 0.25 ug ml-1 Minimum inhibitory concentration against S. pyogenes C203 ChEMBL. 3172134
MIC (functional) = 0.5 ug ml-1 Minimum inhibitory concentration againstPark strain of S. pneumoniae ChEMBL. 3172134
MIC (functional) = 1 ug ml-1 Minimum inhibitory concentration against X1.1 strain of S. aureus ChEMBL. 3172134
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration against 222 strain of S. epidermidis ChEMBL. 3172134
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration against sens CL strain of Haemophilus influenzae ChEMBL. 3172134
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration against res 76 strain of Haemophilus influenzae ChEMBL. 3172134
MIC (functional) = 8 ug ml-1 Minimum inhibitory concentration against Epil strain of S. epidermidis ChEMBL. 3172134
MIC (functional) = 8 ug ml-1 Minimum inhibitory concentration against X514 strain of Salmonella ChEMBL. 3172134
MIC (functional) = 8 ug ml-1 Minimum inhibitory concentration against X68 strain of K. pneumoniae ChEMBL. 3172134
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against EC14 strain E. coli ChEMBL. 3172134
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against EC14 strain E. coli ChEMBL. 3172134
MIC (functional) = 64 ug ml-1 Minimum inhibitory concentration against V41 strain of S. aureus ChEMBL. 3172134
MIC (functional) = 64 ug ml-1 Minimum inhibitory concentration against S13E strain of S. aureus ChEMBL. 3172134
MIC (functional) = 64 ug ml-1 Minimum inhibitory concentration against N9 strain of Shigella sonnei ChEMBL. 3172134
MIC (functional) > 128 ug ml-1 Minimum inhibitory concentration against EB17 strain of E. aerogenes ChEMBL. 3172134

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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