Detailed information for compound 285621

Basic information

Technical information
  • TDR Targets ID: 285621
  • Name: 5-(diaminomethylideneamino)-2-[[5-(dimethylam ino)naphthalen-1-yl]sulfonylamino]-N-(2-metho xyethyl)pentanamide
  • MW: 464.582 | Formula: C21H32N6O4S
  • H donors: 4 H acceptors: 3 LogP: 0.66 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCN=C(N)N
  • InChi: 1S/C21H32N6O4S/c1-27(2)18-10-4-8-16-15(18)7-5-11-19(16)32(29,30)26-17(9-6-12-25-21(22)23)20(28)24-13-14-31-3/h4-5,7-8,10-11,17,26H,6,9,12-14H2,1-3H3,(H,24,28)(H4,22,23,25)
  • InChiKey: GQHMNNIQQOBTPQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-5-guanidino-N-(2-methoxyethyl)pentanamide
  • 5-[bis(azanyl)methylideneamino]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(2-methoxyethyl)pentanamide
  • 5-guanidino-N-(2-methoxyethyl)-2-(naphthionylamino)valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Thrombin 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
Chlamydia trachomatis glutamine binding protein 0.0101 0 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0335 0.6238 0.5794
Schistosoma mansoni glutamate receptor NMDA 0.0395 0.7835 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0174 0.1933 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.1933 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0159 0.1546 1
Echinococcus multilocularis nmda type glutamate receptor 0.0476 1 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0101 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0355 0.6779 0.1439
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0101 0 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0174 0.1933 1
Echinococcus multilocularis nmda type glutamate receptor 0.0355 0.6779 0.6399
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0101 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Hydrolysis (functional) = 0 % Percentage of rate of hydrolysis in 4 hr incubation by thrombin ChEMBL. 7401110
Hydrolysis (functional) = 0 % Percentage of rate of hydrolysis in 4 hr incubation by thrombin ChEMBL. 7401110
Hydrolysis (functional) = 50 % Percentage of rate of hydrolysis in 4 hr incubation by trypsin ChEMBL. 7401110
Hydrolysis (functional) = 50 % Percentage of rate of hydrolysis in 4 hr incubation by trypsin ChEMBL. 7401110
I50 (functional) = 4 M Bovine thrombin concentration at which clotting time was prolonged 2x over the control. ChEMBL. 7401110
IC50 (functional) = 0.000004 M Bovine thrombin concentration at which clotting time was prolonged 2x over the control. ChEMBL. 7401110

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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