Detailed information for compound 259744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.355 | Formula: C16H19N5O
  • H donors: 4 H acceptors: 3 LogP: 0.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNCCNc1nnc(c2c1cc1ccccc1c2)N
  • InChi: 1S/C16H19N5O/c17-15-13-9-11-3-1-2-4-12(11)10-14(13)16(21-20-15)19-6-5-18-7-8-22/h1-4,9-10,18,22H,5-8H2,(H2,17,20)(H,19,21)
  • InChiKey: HSJUMVYBJPJNNR-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
Brugia malayi ribonucleotide reductase 2 0.0214 0.0832 0.077
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0058 0.0067 0.0067
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2084 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2084 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0214 0.0832 0.0704
Mycobacterium ulcerans transcriptional regulator NrdR 0.0151 0.0523 0.0423
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0214 0.0832 0.0832
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0214 0.0832 0.0832
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0214 0.0832 0.0704
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2084 1 1
Echinococcus granulosus adam 0.0058 0.0067 0.0067
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2084 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0214 0.0832 0.0832
Echinococcus multilocularis adam 0.0058 0.0067 0.0067
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0593 0.2689 0.2025
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1932 0.9258 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1932 0.9258 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2084 1 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1932 0.9258 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0214 0.0832 0.0704
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2084 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2084 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2084 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2084 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0214 0.0832 0.0832
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2084 1 1
Mycobacterium leprae conserved hypothetical protein 0.0151 0.0523 0.0423
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1932 0.9258 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0214 0.0832 0.0704
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0214 0.0832 0.0354
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2084 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1932 0.9258 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0214 0.0832 0.0354
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0214 0.0832 0.0704
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2084 1 1
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0695 0.3189 0.3052
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0214 0.0832 0.0326
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0214 0.0832 0.0704

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 0.0000081 M Inibitiory activity against human colon adenocarcinoma cell line LoVo. ChEMBL. 7853345
IC50 (functional) > 0.00026 M Inibitiory activity against human colon adenocarcinoma cell line LoVo/Dx. ChEMBL. 7853345
IC50 (functional) > 2.6 M Inibitiory activity against human colon adenocarcinoma cell line LoVo/Dx. ChEMBL. 7853345
IC50 (functional) > 8.1 M Inibitiory activity against human colon adenocarcinoma cell line LoVo. ChEMBL. 7853345

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7853345

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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