Detailed information for compound 319519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.387 | Formula: C22H27Cl2N5O3--
  • H donors: 2 H acceptors: 3 LogP: 2.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N1CCc2c(C1)cc(cc2)OCC1(CCN(CC1)c1ccncc1)C(=O)O.[Cl-].[Cl-]
  • InChi: 1S/C22H27N5O3.2ClH/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;;/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);2*1H/p-2
  • InChiKey: HJLXNLBQDJTWMR-UHFFFAOYSA-L  


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 adenosine monophosphate deaminase, putative 0.0173 0 0.5
Schistosoma mansoni adenosine deaminase-related 0.0531 1 1
Loa Loa (eye worm) hypothetical protein 0.0358 0.5169 0.5169
Schistosoma mansoni adenosine deaminase 0.0531 1 1
Leishmania major adenine aminohydrolase 0.0531 1 1
Treponema pallidum adenosine deaminase 0.0531 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0531 1 1
Plasmodium falciparum adenosine deaminase 0.0531 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0531 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0358 0.5169 0.5169
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0531 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0531 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0531 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0173 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Mycobacterium ulcerans adenosine deaminase 0.0531 1 0.5
Echinococcus multilocularis adenosine deaminase 0.0531 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0173 0 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0531 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0173 0 0.5
Trypanosoma brucei AMP deaminase, putative 0.0173 0 0.5
Trypanosoma brucei AMP deaminase, putative 0.0173 0 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.0531 1 1
Echinococcus granulosus adenosine deaminase 0.0531 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0173 0 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0173 0 0.5
Trypanosoma brucei AMP deaminase, putative 0.0173 0 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0531 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0358 0.5169 0.5169
Trypanosoma cruzi AMP deaminase, putative 0.0173 0 0.5
Plasmodium vivax adenosine deaminase, putative 0.0531 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0173 0 0.5
Trypanosoma cruzi AMP deaminase 2, putative 0.0173 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0358 0.5169 0.5169
Entamoeba histolytica adenosine deaminase, putative 0.0531 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.026 uM Inhibitory concentration against human Coagulation factor X ChEMBL. 15887966
IC50 (binding) = 0.03 uM Inhibitory concentration against coagulation factor X; n=2 ChEMBL. 15582437
IC50 (binding) > 10 uM Inhibitory concentration against thrombin(FIIa); n=2 ChEMBL. 15582437
IC50 (binding) > 10 uM Inhibitory concentration against human Coagulation factor II (thrombin) ChEMBL. 15887966
Mortality (ADMET) = 0 Number of mouse death after 10 mg/kg compound intra venous administration; n=3 ChEMBL. 15582437
Mortality (ADMET) = 0 Number of mice died after 1 day upon i.v. adminstration at 10 mg/kg into tail vein out of 3 animals tested ChEMBL. 15887966

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

2 literature references were collected for this gene.

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