Detailed information for compound 1563304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.917 | Formula: C24H22ClN5O2
  • H donors: 3 H acceptors: 4 LogP: 3.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Cc2cnc(nc2c2c(N1)cc(Cl)cc2)Nc1ccc(cc1)C(=O)NC1CCCC1
  • InChi: 1S/C24H22ClN5O2/c25-16-7-10-19-20(12-16)29-21(31)11-15-13-26-24(30-22(15)19)28-18-8-5-14(6-9-18)23(32)27-17-3-1-2-4-17/h5-10,12-13,17H,1-4,11H2,(H,27,32)(H,29,31)(H,26,28,30)
  • InChiKey: FFZVYDXVTYFQQL-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
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0262 0.2546 0.2546
Schistosoma mansoni adenosylhomocysteinase 0.0482 0.5719 0.5719
Treponema pallidum adenosine deaminase 0.0262 0.2546 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.0262 0.2546 1
Schistosoma mansoni adenosylhomocysteinase 0.0779 1 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0779 1 1
Echinococcus granulosus adenosine deaminase 0.0262 0.2546 0.2546
Loa Loa (eye worm) hypothetical protein 0.0177 0.1316 0.1316
Trichomonas vaginalis adenosine deaminase, putative 0.0262 0.2546 0.0326
Leishmania major adenine aminohydrolase 0.0262 0.2546 0.2546
Loa Loa (eye worm) hypothetical protein 0.0177 0.1316 0.1316
Schistosoma mansoni adenosylhomocysteinase 0.0482 0.5719 0.5719
Schistosoma mansoni adenosylhomocysteinase 0.0482 0.5719 0.5719
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0779 1 1
Plasmodium falciparum adenosylhomocysteinase 0.0779 1 1
Brugia malayi Adenosine/AMP deaminase family protein 0.0262 0.2546 0.2546
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0779 1 1
Echinococcus multilocularis adenosylhomocysteinase 0.0779 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0482 0.5719 0.5719
Entamoeba histolytica adenosine deaminase, putative 0.0262 0.2546 0.2546
Toxoplasma gondii adenosylhomocysteinase, putative 0.0779 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0779 1 1
Echinococcus multilocularis adenosine deaminase 0.0262 0.2546 0.2546
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0779 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0779 1 1
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0779 1 1
Plasmodium vivax adenosine deaminase, putative 0.0262 0.2546 0.2546
Plasmodium falciparum adenosine deaminase 0.0262 0.2546 0.2546
Entamoeba histolytica adenosylhomocysteinase, putative 0.0779 1 1
Schistosoma mansoni adenosine deaminase-related 0.0262 0.2546 0.2546
Loa Loa (eye worm) hypothetical protein 0.0177 0.1316 0.1316
Echinococcus granulosus adenosylhomocysteinase 0.0779 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0779 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.2546 0.2546
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0779 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0262 0.2546 0.2546
Schistosoma mansoni adenosine deaminase 0.0262 0.2546 0.2546
Trichomonas vaginalis adenosine deaminase, putative 0.0262 0.2546 0.0326
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0779 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.0779 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0262 0.2546 0.2546
Loa Loa (eye worm) hypothetical protein 0.0177 0.1316 0.1316
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0779 1 1

Activities

Activity type Activity value Assay description Source Reference
EC30 (functional) = 0.42 uM Induction of mitotic arrest in human HT-29 cells assessed as increase in p-histone H3 level after 24 hrs by immunostaining ChEMBL. 22070629
LD50 (functional) = 1.2 uM Antiproliferative activity against human HT-29 cells after 72 hrs by luminescence assay ChEMBL. 22070629

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

No literature references available for this target.

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