Detailed information for compound 21873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.366 | Formula: C17H20N4O2
  • H donors: 3 H acceptors: 3 LogP: 2.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](C(C)(C)C)/N=C/1\C(=C(\C1=N/c1ccc2c(c1)n[nH]c2)O)O
  • InChi: 1S/C17H20N4O2/c1-9(17(2,3)4)19-13-14(16(23)15(13)22)20-11-6-5-10-8-18-21-12(10)7-11/h5-9,22-23H,1-4H3,(H,18,21)/b19-13-,20-14-/t9-/m1/s1
  • InChiKey: HAEJUBYUXXKKLJ-BARMFCDJSA-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
Loa Loa (eye worm) hypothetical protein 0.0168 0.0886 0.2914
Loa Loa (eye worm) hypothetical protein 0.0085 0.0209 0.0686
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0194 0.1091 0.3587
Echinococcus granulosus neuroendocrine convertase 2 0.0274 0.1735 0.5135
Brugia malayi hypothetical protein 0.0085 0.0209 0.0686
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0194 0.1091 0.0904
Brugia malayi Eukaryotic aspartyl protease family protein 0.0085 0.0209 0.0686
Plasmodium vivax aspartyl proteinase, putative 0.0194 0.1091 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1091 0.3587
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0265 0.1662 0.4865
Brugia malayi proprotein convertase 2 0.0274 0.1735 0.5705
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Loa Loa (eye worm) hypothetical protein 0.0171 0.0905 0.2975
Brugia malayi aspartic protease BmAsp-1, identical 0.0085 0.0209 0.0686
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Loa Loa (eye worm) aspartyl protease 6 0.0085 0.0209 0.0686
Loa Loa (eye worm) hypothetical protein 0.0435 0.3041 1
Schistosoma mansoni cathepsin D (A01 family) 0.0473 0.3342 0.3202
Plasmodium falciparum plasmepsin I 0.0194 0.1091 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0085 0.0209 0.0686
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0204 0.1173 0.4075
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0194 0.1091 0.6076
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0204 0.1173 0.0988
Onchocerca volvulus CoRest homolog 0.0168 0.0886 0.6136
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0356 0.1032
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Plasmodium falciparum plasmepsin IV 0.0194 0.1091 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Onchocerca volvulus 0.0221 0.1313 1
Giardia lamblia High cysteine membrane protein Group 2 0.0162 0.0832 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Loa Loa (eye worm) proprotein convertase 2 0.0103 0.0356 0.1171
Loa Loa (eye worm) hypothetical protein 0.0204 0.1173 0.3858
Brugia malayi neuroendocrine convertase 1 precursor 0.0274 0.1735 0.5705
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0194 0.1091 0.2736
Echinococcus multilocularis neuroendocrine convertase 2 0.0274 0.1735 0.6877
Brugia malayi SWIRM domain containing protein 0.0221 0.1313 0.4316
Schistosoma mansoni furin-1 (S08 family) 0.0189 0.1055 0.0867
Loa Loa (eye worm) hypothetical protein 0.0221 0.1313 0.4316
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0103 0.0356 0.0153
Toxoplasma gondii aspartyl protease ASP1 0.0194 0.1091 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0356 0.1032
Loa Loa (eye worm) hypothetical protein 0.0085 0.0209 0.0686
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0356 0.1032
Brugia malayi endoprotease bli-4 precursor 0.0435 0.3041 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.1173 0.3858
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0356 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0265 0.1662 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0356 0.1032
Echinococcus multilocularis 0.0351 0.2361 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0265 0.1662 0.6515
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0356 0.1032
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0194 0.1091 0.3664
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0265 0.1662 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Echinococcus granulosus furin 0.0435 0.3041 1
Schistosoma mansoni cathepsin D (A01 family) 0.0473 0.3342 0.3202
Brugia malayi celfurPC protein 0.0351 0.2361 0.7764
Brugia malayi aspartic protease BmAsp-2, identical 0.0085 0.0209 0.0686
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Plasmodium vivax plasmepsin IV, putative 0.0194 0.1091 1
Brugia malayi Pepsin A precursor 0.0085 0.0209 0.0686
Brugia malayi hypothetical protein 0.0085 0.0209 0.0686
Loa Loa (eye worm) hypothetical protein 0.0164 0.0847 0.2787
Plasmodium falciparum plasmepsin VI 0.0194 0.1091 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0204 0.1173 0.3043
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0435 0.3041 0.2895
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0194 0.1091 1
Brugia malayi Myb-like DNA-binding domain containing protein 0.0164 0.0847 0.2787
Loa Loa (eye worm) endoprotease bli-4 0.0435 0.3041 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0085 0.0209 0.0003
Plasmodium falciparum plasmepsin II 0.0194 0.1091 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.6 uM In vitro inhibitory concentration that relaxes KCL induced contraction in rat detrusor strips by 50% ChEMBL. 10737752

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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