Detailed information for compound 209805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.594 | Formula: C25H29N5O3S
  • H donors: 3 H acceptors: 3 LogP: 3.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=N)c1ccc(cc1)C(C(=O)N(C1CCCC1)C)NS(=O)(=O)c1ccc2c(c1)cccc2
  • InChi: 1S/C25H29N5O3S/c1-30(21-8-4-5-9-21)25(31)23(18-10-12-19(13-11-18)24(26)28-27)29-34(32,33)22-15-14-17-6-2-3-7-20(17)16-22/h2-3,6-7,10-16,21,23,29H,4-5,8-9,27H2,1H3,(H2,26,28)
  • InChiKey: NIALXKZFAZNYPR-UHFFFAOYSA-N  

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 coagulation factor II (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
Loa Loa (eye worm) DPY-31 protein 0.0102 0.0144 0.0093
Brugia malayi Calcium binding EGF domain containing protein 0.0263 0.2365 1
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0102 0.0144 0.0093
Brugia malayi Nematode astacin protease protein 30 0.0102 0.0144 0.0608
Schistosoma mansoni egf-like domain protein 0.0236 0.1998 0.1998
Echinococcus granulosus laminin 0.0263 0.2365 0.0471
Loa Loa (eye worm) matrixin family protein 0.0144 0.0717 0.0668
Onchocerca volvulus Matrilysin homolog 0.0144 0.0717 0.3587
Echinococcus multilocularis fibrillin 1 0.0263 0.2365 0.0471
Toxoplasma gondii calcium binding egf domain-containing protein 0.0263 0.2365 0.5
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0102 0.0144 0.0608
Onchocerca volvulus Arrow homolog 0.0236 0.1998 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.1998 0.1957
Brugia malayi Nematode astacin protease protein 30 0.0102 0.0144 0.0608
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0815 1 1
Brugia malayi astacin protease protein 30 0.0102 0.0144 0.0608
Onchocerca volvulus Matrix metalloproteinase homolog 0.0144 0.0717 0.3587
Loa Loa (eye worm) hypothetical protein 0.0102 0.0144 0.0093
Echinococcus multilocularis Tolloid protein 1 0.0815 1 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0236 0.1998 0.1957
Loa Loa (eye worm) matrixin family protein 0.0157 0.0896 0.0848
Onchocerca volvulus 0.0102 0.0144 0.072
Brugia malayi Calcium binding EGF domain containing protein 0.0096 0.0052 0.0219
Loa Loa (eye worm) AStacin protease 0.051 0.5776 0.5754
Brugia malayi Matrixin family protein 0.0157 0.0896 0.3788
Loa Loa (eye worm) hypothetical protein 0.0263 0.2365 0.2325
Onchocerca volvulus Putative cubilin 0.0096 0.0052 0.0259
Loa Loa (eye worm) hypothetical protein 0.0236 0.1998 0.1957
Toxoplasma gondii calcium binding egf domain-containing protein 0.0263 0.2365 0.5
Brugia malayi Fibulin-1 precursor 0.0263 0.2365 1
Echinococcus multilocularis laminin 0.0263 0.2365 0.0471
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0236 0.1998 0.8451
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0102 0.0144 0.0608
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0815 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0263 0.2365 0.2325
Loa Loa (eye worm) hypothetical protein 0.0332 0.332 0.3285
Loa Loa (eye worm) hypothetical protein 0.0782 0.9542 0.9539

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.4 nM In vitro inhibition constant (Ki) against human thrombin ChEMBL. 12904065
Ki (binding) = 0.4 nM In vitro inhibition constant (Ki) against human thrombin ChEMBL. 12904065

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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