Detailed information for compound 1943716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.324 | Formula: C16H17N3O4
  • H donors: 2 H acceptors: 5 LogP: 3.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(ccc1OCC(C)C)c1nc(c(n1O)C(=O)O)C
  • InChi: 1S/C16H17N3O4/c1-9(2)8-23-13-5-4-11(6-12(13)7-17)15-18-10(3)14(16(20)21)19(15)22/h4-6,9,22H,8H2,1-3H3,(H,20,21)
  • InChiKey: CPOMCEOZAYIXGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 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 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 tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 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
Trichomonas vaginalis aldehyde oxidase, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0837 0.1307
Schistosoma mansoni hypothetical protein 0.0194 0.7286 1
Onchocerca volvulus 0.004 0.026 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.026 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0837 0.1307
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.4676 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0837 0.0821
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.026 0.0547
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0837 0.0821
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.4676 1
Echinococcus multilocularis geminin 0.0194 0.7286 1
Echinococcus granulosus geminin 0.0194 0.7286 1
Mycobacterium ulcerans lipase LipD 0.004 0.026 0.0547
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.026 0.0547
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0099 0.2941 0.618
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 0.7972 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0071 0.1666 0.3502
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0139 0.4758 1
Onchocerca volvulus 0.004 0.026 0.5
Mycobacterium ulcerans hypothetical protein 0.004 0.026 0.0547
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0071 0.1666 0.3502
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0837 0.0821
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0837 0.0821
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0837 0.0821
Trypanosoma brucei hypothetical protein, conserved 0.004 0.026 0.5
Schistosoma mansoni hypothetical protein 0.0194 0.7286 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0062 0.1274 0.2678
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0099 0.2941 0.618
Mycobacterium ulcerans beta-lactamase 0.004 0.026 0.0547
Plasmodium vivax hypothetical protein, conserved 0.004 0.026 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.004 0.027 0.0568
Mycobacterium leprae conserved hypothetical protein 0.004 0.026 0.5
Onchocerca volvulus 0.004 0.026 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.004 0.027 0.001
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0099 0.2941 0.2752
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.004 0.027 0.0568
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0071 0.1666 0.1444
Mycobacterium leprae Probable lipase LipE 0.004 0.026 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0837 0.0821
Toxoplasma gondii ABC1 family protein 0.004 0.026 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0837 0.0821
Leishmania major hypothetical protein, conserved 0.004 0.026 0.5
Trichomonas vaginalis aldehyde oxidase, putative 0.0209 0.7972 1
Brugia malayi MH2 domain containing protein 0.0137 0.4676 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.026 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 0.7972 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.2 Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis ChEMBL. 26363870
IC50 (binding) = 0.006 uM Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis ChEMBL. 26363870
Inhibition (binding) = 94.08 % Inhibition of bovine XO at 10 ug/ml using xanthine as substrate after 120 mins by spectrophotometric analysis ChEMBL. 26363870

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.