Detailed information for compound 1390343

Basic information

Technical information
  • TDR Targets ID: 1390343
  • Name: T5593200
  • MW: 425.521 | Formula: C24H31N3O4
  • H donors: 1 H acceptors: 1 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1N1CCOCC1)N1CCOCC1)COc1cc(C)ccc1C
  • InChi: 1S/C24H31N3O4/c1-18-3-4-19(2)23(15-18)31-17-24(28)25-21-6-5-20(26-7-11-29-12-8-26)16-22(21)27-9-13-30-14-10-27/h3-6,15-16H,7-14,17H2,1-2H3,(H,25,28)
  • InChiKey: MHADZKGQLCZHEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC08191407

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei phosphatidylinositol kinase related 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
Leishmania infantum phosphatidylinositol kinase related protein, putative 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
Schistosoma mansoni ataxia telangiectasia mutated (atm) 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
Leishmania mexicana phosphatidylinositol 3-kinase-like protein 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
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase 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 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
Trypanosoma cruzi 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
Schistosoma japonicum hypothetical protein 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
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative 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
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative 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
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation 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
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 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
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Loa Loa (eye worm) hypothetical protein 0.0026 0.0163 0.0146
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0839 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0115 0.0098
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2891 0.2878
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0214 0.025
Echinococcus granulosus vesicular acetylcholine transporter 0.0719 0.8541 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0214 0.01
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0719 0.8541 0.8538
Plasmodium vivax SET domain protein, putative 0.0036 0.0287 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0271 0.0185
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Brugia malayi Pre-SET motif family protein 0.0036 0.0287 0.0174
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0115 0.0098
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0287 0.0204
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0214 0.0197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Brugia malayi Pre-SET motif family protein 0.0251 0.2891 0.2808
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3311 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0287 0.0204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Leishmania major C-8 sterol isomerase-like protein 0.0839 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0839 1 1
Toxoplasma gondii FATC domain-containing protein 0.003 0.0214 0.7289
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Onchocerca volvulus 0.0286 0.3311 0.3663
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0287 0.0336
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0287 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0287 0.0336
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0287 0.0336
Loa Loa (eye worm) hypothetical protein 0.0036 0.0287 0.027
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0115 0.0135
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Schistosoma mansoni vesicular acetylcholine transporter 0.0719 0.8541 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0163 0.0048
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0287 0.0204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0287 0.0336
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0115 0.0098
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0115 0.0135
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0116 0.0001
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0214 0.01
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Giardia lamblia GTOR 0.0022 0.0115 0.5
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0214 0.0117
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0115 0.0098
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0115 0.3635
Loa Loa (eye worm) hypothetical protein 0.0429 0.5038 0.503
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0115 0.0098
Entamoeba histolytica hypothetical protein 0.003 0.0214 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0115 0.0098
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0116 0.0001
Brugia malayi vesicular acetylcholine transporter unc-17 0.0719 0.8541 0.8524
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0115 0.0098
Echinococcus granulosus serine protein kinase ATM 0.003 0.0214 0.0117
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0214 0.0598
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0719 0.8541 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0115 0.0298
Echinococcus multilocularis vesicular acetylcholine transporter 0.0719 0.8541 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.