Detailed information for compound 1728725

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.323 | Formula: C16H16N4O3
  • H donors: 2 H acceptors: 5 LogP: 2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(ccc1OCC(C)C)c1nc(N)nc(c1)C(=O)O
  • InChi: 1S/C16H16N4O3/c1-9(2)8-23-14-4-3-10(5-11(14)7-17)12-6-13(15(21)22)20-16(18)19-12/h3-6,9H,8H2,1-2H3,(H,21,22)(H2,18,19,20)
  • InChiKey: KDBIUGOEXVQKEI-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
Bos taurus Xanthine dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis aldehyde oxidase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxide dehydrogenase Get druggable targets OG5_127252 All targets in OG5_127252

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
Echinococcus multilocularis basement membrane specific heparan sulfate 0.001 0.0016 0.0323
Echinococcus multilocularis Immunoglobulin 0.001 0.0016 0.0323
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.004 0.1532 0.0568
Treponema pallidum hypothetical protein 0.0034 0.1235 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.0202 0.0272
Echinococcus granulosus neuroglian 0.0012 0.0139 0.2877
Echinococcus granulosus roundabout 2 0.0019 0.0482 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0202 0.0272
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0099 0.4468 0.618
Schistosoma mansoni cell adhesion molecule 0.0017 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0202 0.0272
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0071 0.3067 0.3502
Echinococcus multilocularis Immunoglobulin 0.001 0.0016 0.0323
Echinococcus multilocularis neuroglian 0.0012 0.0139 0.2877
Loa Loa (eye worm) hypothetical protein 0.0015 0.0296 0.0399
Loa Loa (eye worm) hypothetical protein 0.001 0.0016 0.0021
Echinococcus granulosus Immunoglobulin 0.001 0.0016 0.0323
Onchocerca volvulus Tyrosine kinase homolog 0.0147 0.6911 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0173 0.0233
Schistosoma mansoni vesicular amine transporter 0.001 0.0016 0.0434
Loa Loa (eye worm) hypothetical protein 0.001 0.0016 0.0021
Brugia malayi hypothetical protein 0.0013 0.0202 0.0272
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0013 0.0173 0.3583
Loa Loa (eye worm) hypothetical protein 0.0015 0.0296 0.0399
Echinococcus granulosus twitchin 0.0012 0.0139 0.2877
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0158 0.7427 1
Echinococcus granulosus defective proboscis extension response 0.001 0.0016 0.0323
Loa Loa (eye worm) hypothetical protein 0.0013 0.0202 0.0272
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0062 0.2636 0.2678
Schistosoma mansoni nephrin 0.0016 0.0325 0.9052
Schistosoma mansoni Neurotrimin precursor (hNT) 0.001 0.0016 0.0434
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0099 0.4468 0.618
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.001 0.0016 0.0434
Echinococcus multilocularis roundabout 2 0.0019 0.0482 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0016 0.0021
Brugia malayi Fibronectin type III domain containing protein 0.0013 0.0202 0.0272
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.004 0.1532 0.0568
Treponema pallidum quinoline 2-oxidoreductase 0.0033 0.1195 0.8682
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0071 0.3067 0.5229
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0071 0.3067 0.3502
Brugia malayi Immunoglobulin I-set domain containing protein 0.0158 0.7427 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0099 0.4468 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0139 0.6466 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis ChEMBL. 23265878

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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