Detailed information for compound 776666

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.494 | Formula: C20H24N4O4S
  • H donors: 1 H acceptors: 5 LogP: 1.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
  • InChi: 1S/C20H24N4O4S/c1-13-22-23-20(29-13)15-4-3-5-16(12-15)21-19(27)14-8-10-24(11-9-14)17(25)6-7-18(26)28-2/h3-5,12,14H,6-11H2,1-2H3,(H,21,27)
  • InChiKey: QIYXCNFDOFKXDZ-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
Trypanosoma cruzi metacaspase, putative 0.0049 0.0025 0.5
Onchocerca volvulus 0.0046 0.0012 0.0576
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0004 0.0004
Trypanosoma brucei metacaspase 0.0049 0.0025 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0049 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0012 0.0012
Plasmodium falciparum metacaspase-like protein 0.0049 0.0025 1
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0859 0.322 0.4853
Trypanosoma brucei Metacaspase-4 0.0049 0.0025 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.0306 0.0461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0046 0.0012 0.0012
Brugia malayi Kinase associated domain 1 family protein 0.0853 0.3195 0.3195
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.2578 1 1
Plasmodium vivax hypothetical protein, conserved 0.0049 0.0025 1
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.1725 0.6636 1
Trypanosoma brucei metacaspase 5, putative 0.0049 0.0025 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0131 0.0346 0.0346
Schistosoma mansoni lipoxygenase 0.0121 0.0306 0.0306
Trypanosoma cruzi metacaspase 5, putative 0.0049 0.0025 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0049 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0019 0.0019
Brugia malayi Cell death protein 3 precursor 0.0096 0.0207 0.0207
Schistosoma mansoni hypothetical protein 0.019 0.0578 0.0578
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0859 0.322 0.4853
Echinococcus multilocularis caspase 3 0.0081 0.0151 0.0228
Onchocerca volvulus 0.0048 0.0019 0.0897
Echinococcus multilocularis caspase 8 0.0049 0.0025 0.0038
Echinococcus granulosus calcium activated potassium channel 0.0859 0.322 0.4853
Trypanosoma brucei metacaspase MCA3 0.0049 0.0025 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0859 0.322 0.322
Echinococcus granulosus caspase 2 0.0096 0.0207 0.0312
Loa Loa (eye worm) hypothetical protein 0.0049 0.0025 0.0025
Leishmania major metacaspase, putative 0.0049 0.0025 0.5
Echinococcus multilocularis hypothetical protein 0.0853 0.3195 0.4814
Schistosoma mansoni serine/threonine kinase 0.2578 1 1
Echinococcus granulosus tumor protein p63 0.0326 0.1118 0.1684
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0859 0.322 0.4853
Schistosoma mansoni hypothetical protein 0.0853 0.3195 0.3195
Trypanosoma cruzi metacaspase 5, putative 0.0049 0.0025 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0859 0.322 0.4853
Schistosoma mansoni serine/threonine protein kinase 0.0859 0.322 0.322
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0019 0.0019
Onchocerca volvulus Cell death protein 3 homolog 0.0096 0.0207 1
Trypanosoma cruzi metacaspase, putative 0.0049 0.0025 0.5
Schistosoma mansoni hypothetical protein 0.0853 0.3195 0.3195
Brugia malayi hypothetical protein 0.0046 0.0012 0.0012
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0131 0.0346 0.0522
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0004 0.0004
Echinococcus multilocularis tumor protein p63 0.0326 0.1118 0.1684
Trypanosoma cruzi metacaspase, putative 0.0049 0.0025 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0853 0.3195 0.3195
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0004 0.0004
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0131 0.0346 0.0522
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0049 0.0025 0.0025
Schistosoma mansoni serine/threonine protein kinase 0.0859 0.322 0.322
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0004 0.0007
Schistosoma mansoni serine/threonine protein kinase 0.0859 0.322 0.322
Echinococcus multilocularis caspase 0.0131 0.0346 0.0522
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0004 0.0007
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0049 0.0025 0.0025
Plasmodium falciparum metacaspase 1 0.0049 0.0025 1
Echinococcus granulosus geminin 0.019 0.0578 0.0871
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.1725 0.6636 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0046 0.0012 0.0018
Loa Loa (eye worm) hypothetical protein 0.0096 0.0207 0.0207
Plasmodium vivax metacaspase 1, putative 0.0049 0.0025 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0004 0.0007
Echinococcus granulosus caspase 3 0.0081 0.0151 0.0228
Echinococcus granulosus caspase 0.0131 0.0346 0.0522
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0004 0.0007
Trichomonas vaginalis CAMK family protein kinase 0.1725 0.6636 0.6627
Echinococcus multilocularis caspase 2 0.0096 0.0207 0.0312
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0049 0.0025 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.0131 0.0346 0.0346
Echinococcus granulosus apoptotic protease activating factor 1 0.0046 0.0012 0.0018
Echinococcus multilocularis geminin 0.019 0.0578 0.0871
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0859 0.322 0.4853
Trichomonas vaginalis CAMK family protein kinase 0.2578 1 1
Trichomonas vaginalis CAMK family protein kinase 0.1725 0.6636 0.6627
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.0306 0.0461
Trypanosoma cruzi metacaspase, putative 0.0049 0.0025 0.5
Schistosoma mansoni hypothetical protein 0.019 0.0578 0.0578
Trypanosoma brucei metacaspase MCA2 0.0049 0.0025 0.5
Echinococcus granulosus caspase 8 0.0049 0.0025 0.0038
Schistosoma mansoni caspase-7 (C14 family) 0.0096 0.0207 0.0207
Schistosoma mansoni serine/threonine protein kinase 0.0859 0.322 0.322

Activities

No activities found for this compound.

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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