Detailed information for compound 1440471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.44 | Formula: C20H22N8O3
  • H donors: 4 H acceptors: 6 LogP: -0.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@@H](CNCc2ccc(cc2)n2cccn2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
  • InChi: 1S/C20H22N8O3/c21-18-15-19(24-10-23-18)27(11-25-15)20-17(30)16(29)14(31-20)9-22-8-12-2-4-13(5-3-12)28-7-1-6-26-28/h1-7,10-11,14,16-17,20,22,29-30H,8-9H2,(H2,21,23,24)/t14-,16-,17-,20-/m1/s1
  • InChiKey: JGRFICSVTDXIJO-WVSUBDOOSA-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
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
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
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0089 0.0605
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0001 0.0006
Echinococcus granulosus lysine specific histone demethylase 1A 0.0429 0.9182 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0087 0.1474 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0326 1
Entamoeba histolytica hypothetical protein 0.003 0.0184 0.563
Entamoeba histolytica SWIRM domain protein 0.0036 0.0326 1
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0184 0.02
Toxoplasma gondii FATC domain-containing protein 0.003 0.0184 0.1247
Onchocerca volvulus 0.0466 1 0.5
Echinococcus granulosus serine protein kinase ATM 0.003 0.0184 0.02
Mycobacterium ulcerans monoamine oxidase 0.0087 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0466 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.0326 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0087 0.1474 0.5
Mycobacterium ulcerans oxidoreductase 0.0087 0.1474 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0326 0.0326
Schistosoma mansoni amine oxidase 0.0087 0.1474 0.1605
Loa Loa (eye worm) hypothetical protein 0.0124 0.2292 0.2292
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0184 0.1247
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0087 0.1474 1
Mycobacterium ulcerans dehydrogenase 0.0087 0.1474 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0184 0.563
Brugia malayi SWIRM domain containing protein 0.0036 0.0326 0.0326
Loa Loa (eye worm) hypothetical protein 0.0429 0.9182 0.9182
Echinococcus multilocularis protoporphyrinogen oxidase 0.0087 0.1474 0.1605
Loa Loa (eye worm) hypothetical protein 0.0087 0.1474 0.1474
Loa Loa (eye worm) hypothetical protein 0.0429 0.9182 0.9182
Echinococcus multilocularis 0.0087 0.1474 0.1605
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0184 0.02
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0036 0.0326 0.0355
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0087 0.1474 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0087 0.1474 0.5
Plasmodium vivax hypothetical protein, conserved 0.0087 0.1474 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0087 0.1474 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0184 0.0184
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0087 0.1474 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0087 0.1474 0.5
Leishmania major UDP-galactopyranose mutase 0.0087 0.1474 1
Schistosoma mansoni SWI/SNF complex-related 0.0036 0.0326 0.0355
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0001 0.0006
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0087 0.1474 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0429 0.9182 1
Schistosoma mansoni amine oxidase 0.0087 0.1474 0.1605
Toxoplasma gondii histone lysine-specific demethylase 0.0087 0.1474 1
Brugia malayi hypothetical protein 0.0087 0.1474 0.1474
Toxoplasma gondii SWIRM domain-containing protein 0.0036 0.0326 0.2215
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0087 0.1474 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0087 0.1474 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1474 0.1474
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0036 0.0326 0.0355
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0087 0.1474 0.1605
Brugia malayi amine oxidase, flavin-containing family protein 0.0124 0.2292 0.2292
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0087 0.1474 0.5
Entamoeba histolytica SWIRM domain protein 0.0036 0.0326 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0326 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0087 0.1474 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0087 0.1474 1
Plasmodium vivax hypothetical protein, conserved 0.0087 0.1474 0.5
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0184 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0087 0.1474 0.1605
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0429 0.9182 1
Giardia lamblia hypothetical protein 0.0036 0.0326 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0089 0.0089
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0087 0.1474 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

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