Detailed information for compound 991174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.65 | Formula: C26H34N6O6S
  • H donors: 4 H acceptors: 5 LogP: 0.89 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)OC)Cc1cccc(c1)C(=N)N
  • InChi: 1S/C26H34N6O6S/c1-38-26(35)22-10-2-3-13-32(22)25(34)21(15-17-6-4-7-18(14-17)24(28)29)31-39(36,37)20-9-5-8-19(16-20)30-23(33)11-12-27/h4-9,14,16,21-22,31H,2-3,10-13,15,27H2,1H3,(H3,28,29)(H,30,33)/t21-,22+/m0/s1
  • InChiKey: DFJXDNJQGLNAPO-FCHUYYIVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References

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
Onchocerca volvulus 0.0025 0.5073 0.426
Schistosoma mansoni hypothetical protein 0.0027 0.6108 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0027 0.6108 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0027 0.6108 1
Onchocerca volvulus 0.0025 0.5073 0.426
Loa Loa (eye worm) hypothetical protein 0.0025 0.5192 0.4399
Onchocerca volvulus 0.0031 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0021 0.1503 0.2461
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 0.5073 0.426
Loa Loa (eye worm) TK/ROR protein kinase 0.0027 0.6108 0.5465
Brugia malayi Protein kinase domain containing protein 0.0027 0.6108 0.5465
Echinococcus multilocularis tissue type plasminogen activator 0.0027 0.6108 1
Schistosoma mansoni hypothetical protein 0.0025 0.5073 0.8306
Loa Loa (eye worm) hypothetical protein 0.0027 0.6108 0.5465
Loa Loa (eye worm) hypothetical protein 0.0025 0.5073 0.426
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0.6108 0.5
Onchocerca volvulus 0.0025 0.5073 0.426
Loa Loa (eye worm) hypothetical protein 0.0021 0.1503 0.01
Leishmania major hypothetical protein, conserved 0.0027 0.6108 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0021 0.1503 0.01
Plasmodium falciparum cysteine repeat modular protein 1 0.0027 0.6108 0.5
Onchocerca volvulus 0.0027 0.6108 0.5465
Brugia malayi SEA domain containing protein 0.0025 0.5073 0.426
Toxoplasma gondii kringle domain-containing protein 0.0027 0.6108 0.5
Brugia malayi Kringle domain containing protein 0.0027 0.6108 0.5465
Onchocerca volvulus 0.0025 0.5073 0.426

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.1 uM Inhibition of matriptase ChEMBL. 19250826
Ki (binding) = 0.1 uM Inhibition of factor 10a ChEMBL. 19250826
Ki (binding) = 4.9 uM Inhibition of plasmin ChEMBL. 19250826
Ki (binding) = 24.2 uM Inhibition of thrombin ChEMBL. 19250826
Ki (binding) = 76 uM Inhibition of uPA ChEMBL. 19250826

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

1 literature reference was collected for this gene.

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