Detailed information for compound 1126953

Basic information

Technical information
  • TDR Targets ID: 1126953
  • Name: T5587487
  • MW: 382.905 | Formula: C18H23ClN2O3S
  • H donors: 0 H acceptors: 2 LogP: 3.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1c1ccccc1)C.Cl
  • InChi: 1S/C18H22N2O3S.ClH/c1-19-12-13-20(18(14-19)15-6-4-3-5-7-15)24(21,22)17-10-8-16(23-2)9-11-17;/h3-11,18H,12-14H2,1-2H3;1H
  • InChiKey: OABALHFSMAYJHU-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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0063 0.0063
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0063 0.0063
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0167 0.0589
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.2832 0.271
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0167 0.0167
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0732 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2832 1
Brugia malayi hypothetical protein 0.0094 0.2517 0.2517
Loa Loa (eye worm) hypothetical protein 0.0067 0.1035 0.0978
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0167 0.0104
Schistosoma mansoni eyes absent homolog 0.0094 0.2517 0.8889
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0732 0.2585
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0167 0.0589
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2832 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2832 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0732 0.2585
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1035 0.3654
Toxoplasma gondii melibiase subfamily protein 0.01 0.2832 1
Loa Loa (eye worm) hypothetical protein 0.0233 1 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.1035 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1035 0.3654
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0732 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0233 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0167 0.0589
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2832 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0732 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.2517 0.247
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.2832 0.271
Echinococcus multilocularis survival motor neuron protein 1 0.0233 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0732 0.0575
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.2832 0.271
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0732 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.2517 0.247
Brugia malayi Melibiase family protein 0.0067 0.1035 0.1035
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0732 0.5
Onchocerca volvulus 0.0048 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0732 0.0575

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9362 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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