Detailed information for compound 1874570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.456 | Formula: C21H26N4O3
  • H donors: 2 H acceptors: 3 LogP: 2.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCC1CCCCO1
  • InChi: 1S/C21H26N4O3/c26-19(22-11-10-16-5-3-4-12-27-16)8-9-20-24-25-21(28-20)13-15-14-23-18-7-2-1-6-17(15)18/h1-2,6-7,14,16,23H,3-5,8-13H2,(H,22,26)
  • InChiKey: XNZKBPBKLUVRJI-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0418 0.0392
Echinococcus granulosus MAP kinase activated protein kinase 2 0.1083 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0077 0.0077
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0077 0.0051
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0175 0.1509 0.1486
Loa Loa (eye worm) hypothetical protein 0.003 0.0155 0.0123
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0155 0.3518
Leishmania major hypothetical protein, conserved 0.003 0.0155 0.3518
Brugia malayi hypothetical protein 0.003 0.0155 0.0101
Schistosoma mansoni zinc finger protein 0.0019 0.005 0.005
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.1083 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0077 0.0051
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0027 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.03 0.03
Brugia malayi PHD-finger family protein 0.0024 0.0099 0.0045
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0155 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0155 0.3679
Brugia malayi MH2 domain containing protein 0.0114 0.0937 0.0888
Schistosoma mansoni serine/threonine protein kinase 0.1083 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0261 0.023
Schistosoma mansoni hypothetical protein 0.002 0.0059 0.0059
Brugia malayi Pre-SET motif family protein 0.0029 0.0144 0.009
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.02 0.0174
Brugia malayi Pre-SET motif family protein 0.0204 0.1779 0.1735
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0291 0.026
Schistosoma mansoni bromodomain containing protein 0.0062 0.0451 0.0451
Brugia malayi Bromodomain containing protein 0.0038 0.0221 0.0168
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0418 0.0392
Echinococcus granulosus Dipeptidyl peptidase 9 0.0059 0.0421 0.0396
Loa Loa (eye worm) hypothetical protein 0.0038 0.0222 0.0191
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0059 0.0421 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0059 0.0421 0.0396
Loa Loa (eye worm) transcription factor SMAD2 0.0114 0.0937 0.0908
Trypanosoma cruzi ISWI complex protein 0.0015 0.001 0.0249
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0059 0.0421 1
Onchocerca volvulus 0.0232 0.2043 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0059 0.0421 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0244 0.0212
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0144 0.0144
Brugia malayi Bromodomain containing protein 0.0074 0.0558 0.0507
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.02 0.0174
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0059 0.0421 0.0421
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0046 0.03 0.0275
Echinococcus granulosus histone lysine methyltransferase setb 0.0046 0.03 0.0275
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0144 0.0118
Echinococcus granulosus zinc finger protein 0.0019 0.005 0.0023
Brugia malayi prolyl oligopeptidase family protein 0.0175 0.1509 0.1463
Trichomonas vaginalis set domain proteins, putative 0.0232 0.2043 0.5
Trypanosoma cruzi ISWI complex protein 0.0015 0.001 0.0249
Loa Loa (eye worm) MH2 domain-containing protein 0.0114 0.0937 0.0908
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0059 0.0421 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0155 0.0395
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0175 0.1509 0.1486
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0175 0.1509 0.1509
Schistosoma mansoni zinc finger protein 0.0015 0.001 0.001
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0144 0.0144
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1779 0.1753
Schistosoma mansoni hypothetical protein 0.0015 0.001 0.001
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.1083 1 1
Echinococcus multilocularis zinc finger protein 0.0019 0.005 0.0023
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0175 0.1509 0.7186
Loa Loa (eye worm) hypothetical protein 0.0069 0.0519 0.0488
Brugia malayi hypothetical protein 0.0045 0.0291 0.0238
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0155 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0059 0.0027
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0059 0.0421 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.03 0.03
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0059 0.0421 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.03 0.0269
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0027 0.0027
Brugia malayi prolyl oligopeptidase family protein 0.0059 0.0421 0.0369
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0155 0.3679
Loa Loa (eye worm) prolyl oligopeptidase 0.0175 0.1509 0.1481
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0134 0.0108

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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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