Detailed information for compound 1510631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.956 | Formula: C21H27BrClN5O6S2
  • H donors: 4 H acceptors: 5 LogP: 2.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@@H](CSC2)c1onc(n1)CNC(C)C.Cl
  • InChi: 1S/C21H26BrN5O6S2.ClH/c1-10(2)23-5-15-26-20(33-27-15)12-9-35-8-11-13(28)4-14(31-3)19(22)18(11)21(30)32-7-16(29)24-6-17(34)25-12;/h4,10,12,23,28H,5-9H2,1-3H3,(H,24,29)(H,25,34);1H/t12-;/m0./s1
  • InChiKey: JXHVVZSSBMGXLR-YDALLXLXSA-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
Loa Loa (eye worm) nuclear receptor NHR-67 0.0171 0.443 0.443
Brugia malayi nuclear receptor RXR 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Echinococcus multilocularis nuclear receptor nhr 48 0.0171 0.443 0.443
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0191 0.5027 0.5027
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0171 0.443 0.443
Echinococcus granulosus tar DNA binding protein 0.0061 0.1244 0.1244
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Loa Loa (eye worm) RNA binding protein 0.0061 0.1244 0.1244
Brugia malayi nuclear hormone receptor family member nhr-6 0.0171 0.443 0.443
Brugia malayi nuclear receptor RXR 0.0191 0.5027 0.5027
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.2826 0.2826
Brugia malayi TAR-binding protein 0.0061 0.1244 0.1244
Schistosoma mansoni nuclear receptor 0.0171 0.443 0.443
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1244 0.1244
Brugia malayi nuclear receptor NHR-67 0.0171 0.443 0.443
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0191 0.5027 0.5027
Brugia malayi hypothetical protein 0.0171 0.443 0.443
Brugia malayi Nuclear hormone receptor-like 1 0.0191 0.5027 0.5027
Schistosoma mansoni zinc finger protein 0.0171 0.443 0.443
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0171 0.443 0.443
Loa Loa (eye worm) TAR-binding protein 0.0061 0.1244 0.1244
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1244 0.1244
Brugia malayi ecdysone receptor 0.0171 0.443 0.443
Echinococcus granulosus thyroid hormone receptor alpha 0.0171 0.443 0.443
Loa Loa (eye worm) nuclear hormone receptor 0.0171 0.443 0.443
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1244 0.1244
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0191 0.5027 0.5027
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.2826 0.2826
Schistosoma mansoni nuclear hormone receptor 0.0171 0.443 0.443
Brugia malayi hypothetical protein 0.0191 0.5027 0.5027
Schistosoma mansoni nuclear receptor nhr-48 0.0171 0.443 0.443
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0048 0.0863 0.0863
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Echinococcus granulosus Nuclear hormone receptor HR96 0.0171 0.443 0.443
Echinococcus multilocularis tar DNA binding protein 0.0061 0.1244 0.1244
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0171 0.443 0.443
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0863 0.0863
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Brugia malayi tailless protein 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0191 0.5027 0.5027
Schistosoma mansoni hypothetical protein 0.0033 0.0418 0.0418
Brugia malayi nuclear hormone receptor 0.0171 0.443 0.443
Brugia malayi RNA binding protein 0.0061 0.1244 0.1244
Brugia malayi Nuclear hormone receptor E75 0.0171 0.443 0.443
Echinococcus granulosus nuclear receptor nhr 48 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0191 0.5027 0.5027
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0171 0.443 0.443
Brugia malayi Nuclear hormone receptor-like 1 0.0191 0.5027 0.5027
Schistosoma mansoni nuclear receptor 0.0171 0.443 0.443
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0171 0.443 0.443
Brugia malayi Nuclear hormone receptor E75 0.0171 0.443 0.443
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0171 0.443 0.443
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.1244 0.1244
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0171 0.443 0.443
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0191 0.5027 0.5027
Echinococcus granulosus Nuclear hormone receptor HR96 0.0171 0.443 0.443
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1244 0.1244
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Loa Loa (eye worm) DR-78 0.0171 0.443 0.443
Brugia malayi nuclear receptor NHR-88 0.0171 0.443 0.443
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0863 0.0863
Loa Loa (eye worm) hypothetical protein 0.0191 0.5027 0.5027
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1244 0.1244
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0171 0.443 0.443
Brugia malayi MH2 domain containing protein 0.0116 0.2826 0.2826
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0191 0.5027 0.5027
Brugia malayi nuclear hormone receptor family member odr-7 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Brugia malayi orphan nuclear receptor NR2E1 0.0171 0.443 0.443
Brugia malayi conserved hypotetical protein 0.0171 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0033 0.0418 0.0418
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0863 0.0863
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Brugia malayi hypothetical protein 0.0171 0.443 0.443
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0171 0.443 0.443
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.1244 0.1244
Brugia malayi hypothetical protein 0.0191 0.5027 0.5027
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0191 0.5027 0.5027
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443
Schistosoma mansoni nuclear hormone receptor 0.0171 0.443 0.443
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0191 0.5027 0.5027
Loa Loa (eye worm) hypothetical protein 0.0171 0.443 0.443

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 64 ug ml-1 Antimicrobial activity against Escherichia coli 25922 after 18 hrs by agar dilution method ChEMBL. 21388139

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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