Detailed information for compound 227036

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.304 | Formula: C20H19Cl2N5O
  • H donors: 1 H acceptors: 1 LogP: 3.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCCCn1nc2n(c1=O)c1ccc(cc1C(=NC2)c1ccccc1Cl)Cl
  • InChi: 1S/C20H19Cl2N5O/c1-23-9-4-10-26-20(28)27-17-8-7-13(21)11-15(17)19(24-12-18(27)25-26)14-5-2-3-6-16(14)22/h2-3,5-8,11,23H,4,9-10,12H2,1H3
  • InChiKey: LFPSIMMKEJDSJT-UHFFFAOYSA-N  

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 AMP deaminase, putative 0.4218 0.6484 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.5554 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.5554 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.5554 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.5554 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.5554 1 1
Leishmania major AMP deaminase, putative 0.4218 0.6484 0.5675
Trypanosoma brucei AMP deaminase, putative 0.4218 0.6484 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.5554 1 0.5
Onchocerca volvulus AMP deaminase 2 homolog 0.4218 0.6484 0.5675
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.5554 1 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.4218 0.6484 0.5675
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.4218 0.6484 0.5675
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.4218 0.6484 1
Plasmodium vivax adenosine deaminase, putative 0.5554 1 1
Echinococcus multilocularis adenosine deaminase 0.5554 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.4218 0.6484 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.5554 1 1
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.4218 0.6484 0.5675
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.4218 0.6484 0.5
Trypanosoma cruzi AMP deaminase, putative 0.4218 0.6484 1
Trypanosoma brucei AMP deaminase, putative 0.4218 0.6484 0.5
Trypanosoma cruzi AMP deaminase, putative 0.4218 0.6484 1
Loa Loa (eye worm) hypothetical protein 0.309 0.3516 0.3516
Trypanosoma brucei AMP deaminase, putative 0.4218 0.6484 0.5
Loa Loa (eye worm) hypothetical protein 0.5554 1 1
Echinococcus granulosus adenosine deaminase 0.5554 1 1
Schistosoma mansoni adenosine deaminase-related 0.5554 1 1
Trypanosoma cruzi AMP deaminase, putative 0.4218 0.6484 1
Loa Loa (eye worm) hypothetical protein 0.309 0.3516 0.3516
Treponema pallidum adenosine deaminase 0.5554 1 0.5
Schistosoma mansoni adenosine deaminase 0.5554 1 1
Leishmania major adenine aminohydrolase 0.5554 1 1
Loa Loa (eye worm) hypothetical protein 0.309 0.3516 0.3516
Plasmodium falciparum adenosine deaminase 0.5554 1 1
Trypanosoma cruzi AMP deaminase, putative 0.4218 0.6484 1
Mycobacterium ulcerans adenosine deaminase 0.5554 1 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.5554 1 1
Loa Loa (eye worm) hypothetical protein 0.2464 0.1871 0.1871
Loa Loa (eye worm) AMP deaminase 0.4218 0.6484 0.6484
Loa Loa (eye worm) hypothetical protein 0.309 0.3516 0.3516

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.4 mg kg-1 Effect on the antagonism of nicotine-induced tonic-extensor convulsions (TE) in mice ChEMBL. 6103959
ED50 (functional) = 1.4 mg kg-1 Effect on the antagonism of nicotine-induced death (D) ChEMBL. 6103959
ED50 (functional) = 1.4 mg kg-1 Effect on the antagonism of nicotine-induced tonic-extensor convulsions (TE) in mice ChEMBL. 6103959
ED50 (functional) = 1.4 mg kg-1 Effect on the antagonism of nicotine-induced death (D) ChEMBL. 6103959
ED50 (functional) = 9 mg kg-1 Effect on the prolongation of hypoxic survival time (HS) ChEMBL. 6103959
ED50 (functional) = 9 mg kg-1 Effect on the prolongation of hypoxic survival time (HS) ChEMBL. 6103959
ED50 (functional) = 14.9 mg kg-1 Effect on the antagonism of pentylenetetrazole-induced clonic convulsions (P) ChEMBL. 6103959
ED50 (functional) = 14.9 mg kg-1 Effect on the antagonism of pentylenetetrazole-induced clonic convulsions (P) ChEMBL. 6103959
ED50 (functional) = 25 mg kg-1 Effect on the potentiation of gamma-butyrolactone-induced sleep (gamma-B) ChEMBL. 6103959
ED50 (functional) = 25 mg kg-1 Effect on the potentiation of gamma-butyrolactone-induced sleep (gamma-B) ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect on the antagonism of bicuculline-induced tonic-extensor convulsions (B) ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect on the potentiation of yohimbine-induced toxicity (Y) in aggregated mice ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect on the antagonism of oxotremorine-induced hypothermia (OX) ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect of test compound on the potentiation of apomorphine-induced gnawing (AG) in aggregated mice ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect on the antagonism of bicuculline-induced tonic-extensor convulsions (B) ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect on the potentiation of yohimbine-induced toxicity (Y) in aggregated mice ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect on the antagonism of oxotremorine-induced hypothermia (OX) ChEMBL. 6103959
ED50 (functional) > 50 mg kg-1 Effect of test compound on the potentiation of apomorphine-induced gnawing (AG) in aggregated mice ChEMBL. 6103959

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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