Detailed information for compound 1548613

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.551 | Formula: C21H30N4O6S
  • H donors: 2 H acceptors: 5 LogP: 0.64 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C21H30N4O6S/c1-4-5-11-25-19(22)18(20(27)23-21(25)28)24(12-13-31-3)17(26)10-14-32(29,30)16-8-6-15(2)7-9-16/h6-9H,4-5,10-14,22H2,1-3H3,(H,23,27,28)
  • InChiKey: ZIHPTYVDNYPFIS-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
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0931 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0348 0.0444
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0348 0.0444
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0931 1 0.5
Echinococcus granulosus microtubule associated protein 2 0.0733 0.7834 1
Echinococcus multilocularis microtubule associated protein 2 0.0733 0.7834 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0348 0.0444
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0396 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0348 0.0444
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0348 0.0444
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0931 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0348 0.0444
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.0931 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0396 1
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0931 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0396 1
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.0931 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0348 0.8794
Loa Loa (eye worm) hypothetical protein 0.0036 0.0213 0.5371
Schistosoma mansoni hypothetical protein 0.0036 0.0213 0.0271
Schistosoma mansoni microtubule-associated protein tau 0.0733 0.7834 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0348 0.8794
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0348 0.0444
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0396 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0213 0.5371

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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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