Detailed information for compound 1770445

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.455 | Formula: C22H21Cl2N3O5S2
  • H donors: 2 H acceptors: 6 LogP: 4.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1c(NC(=O)c2cc(c(cc2Cl)Cl)S(=O)(=O)N2CCC(CC2)C(=O)O)sc2c1CCCC2
  • InChi: 1S/C22H21Cl2N3O5S2/c23-16-10-17(24)19(34(31,32)27-7-5-12(6-8-27)22(29)30)9-14(16)20(28)26-21-15(11-25)13-3-1-2-4-18(13)33-21/h9-10,12H,1-8H2,(H,26,28)(H,29,30)
  • InChiKey: ACYDOBFWWKPSII-UHFFFAOYSA-N  


Substructure search Similarity search

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
Schistosoma mansoni coup transcription factor 0.0214 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0113 0.5084 0.5084
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0195 0.0195
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0214 1 1
Brugia malayi Nuclear hormone receptor E75 0.0101 0.4495 0.4495
Echinococcus granulosus thyroid hormone receptor alpha 0.0101 0.4495 0.4495
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0041 0.1565 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0113 0.5084 0.5084
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.1901 0.1901
Echinococcus multilocularis FTZ F1 alpha 0.0214 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0101 0.4495 0.4495
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0214 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0214 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0113 0.5084 0.5084
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0214 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0101 0.4495 0.4495
Loa Loa (eye worm) nuclear receptor NHR-67 0.0101 0.4495 0.4495
Brugia malayi nuclear hormone receptor family member nhr-6 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Schistosoma mansoni retinoic acid receptor RXR 0.0214 1 1
Schistosoma mansoni nuclear hormone receptor 0.0101 0.4495 0.4495
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0113 0.5084 0.5084
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0214 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0101 0.4495 0.4495
Schistosoma mansoni thyroid hormone receptor 0.0214 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0101 0.4495 0.4495
Onchocerca volvulus Bile acid receptor homolog 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0113 0.5084 0.5084
Brugia malayi tailless protein 0.0101 0.4495 0.4495
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0113 0.5084 0.5084
Onchocerca volvulus Protein ultraspiracle homolog 0.0214 1 1
Schistosoma mansoni nuclear receptor 0.0101 0.4495 0.4495
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0101 0.4495 0.4495
Brugia malayi steroid hormone receptor 0.0214 1 1
Brugia malayi hypothetical protein 0.0113 0.5084 0.5084
Echinococcus granulosus nuclear receptor nhr 48 0.0101 0.4495 0.4495
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0214 1 1
Brugia malayi nuclear receptor NHR-88 0.0101 0.4495 0.4495
Brugia malayi nuclear receptor RXR 0.0113 0.5084 0.5084
Schistosoma mansoni nuclear hormone receptor 0.0214 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0214 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0214 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.1901 0.1901
Brugia malayi nuclear receptor NHR-67 0.0101 0.4495 0.4495
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0044 0.1705 0.1705
Brugia malayi Nuclear hormone receptor-like 1 0.0214 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0044 0.1705 0.1705
Brugia malayi orphan nuclear receptor NR2E1 0.0101 0.4495 0.4495
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0214 1 1
Schistosoma mansoni zinc finger protein 0.0101 0.4495 0.4495
Echinococcus multilocularis thyroid hormone receptor alpha 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0113 0.5084 0.5084
Brugia malayi nuclear receptor NHR-88 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0195 0.0195
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0214 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0214 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0214 1 1
Brugia malayi hypothetical protein 0.0101 0.4495 0.4495
Echinococcus multilocularis ecdysone induced protein 78C 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Brugia malayi hypothetical protein 0.0101 0.4495 0.4495
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0214 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0101 0.4495 0.4495
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0113 0.5084 0.5084
Brugia malayi ecdysone receptor 0.0101 0.4495 0.4495
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0214 1 1
Brugia malayi conserved hypotetical protein 0.0101 0.4495 0.4495
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0214 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0101 0.4495 0.4495
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0214 1 1
Schistosoma mansoni thyroid hormone receptor 0.0214 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0214 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0214 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0214 1 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0195 0.0195
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Brugia malayi nuclear hormone receptor 0.0214 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0214 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0101 0.4495 0.4495
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) DR-78 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Onchocerca volvulus 0.0214 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0214 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0214 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0044 0.1705 0.1705
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0214 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0041 0.1565 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Schistosoma mansoni RAR-like nuclear receptor 0.0214 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0214 1 1
Brugia malayi nuclear hormone receptor 0.0101 0.4495 0.4495
Brugia malayi Nuclear hormone receptor-like 1 0.0113 0.5084 0.5084
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0214 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0214 1 1
Schistosoma mansoni nuclear receptor 0.0101 0.4495 0.4495
Loa Loa (eye worm) hypothetical protein 0.0038 0.1425 0.1425
Loa Loa (eye worm) hypothetical protein 0.0113 0.5084 0.5084
Brugia malayi nuclear receptor RXR 0.0101 0.4495 0.4495
Brugia malayi hypothetical protein 0.0113 0.5084 0.5084
Brugia malayi Nuclear hormone receptor E75 0.0101 0.4495 0.4495
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0044 0.1705 0.1705
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0214 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0113 0.5084 0.5084
Echinococcus granulosus ecdysone induced protein 78C 0.0214 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0101 0.4495 0.4495
Brugia malayi Steroid receptor seven-up type 2 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.5084 0.5084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0214 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0195 0.0195
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0214 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0101 0.4495 0.4495
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0214 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0214 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0101 0.4495 0.4495
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0214 1 1
Echinococcus granulosus FTZ F1 alpha 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0214 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0214 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0101 0.4495 0.4495
Schistosoma mansoni nuclear hormone receptor 0.0101 0.4495 0.4495
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0101 0.4495 0.4495
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0214 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0214 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4495 0.4495
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0214 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Escherichia coli AB734 by broth microdilution method ChEMBL. 23786712
Activity (functional) Antimicrobial activity against Escherichia coli 1411 by broth microdilution method ChEMBL. 23786712

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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