Detailed information for compound 1532814

Basic information

Technical information
  • TDR Targets ID: 1532814
  • Name: T5275413
  • MW: 352.427 | Formula: C21H24N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)N1CCCCC1)COc1ccc(cc1)C(=O)C
  • InChi: 1S/C21H24N2O3/c1-16(24)17-5-11-20(12-6-17)26-15-21(25)22-18-7-9-19(10-8-18)23-13-3-2-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,25)
  • InChiKey: CXEIDFGCZFVEOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC02629663

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

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
Schistosoma mansoni hypothetical protein 0.0034 0.0309 0.0309
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0127 0.1666 0.1666
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0043 0.0432 0.041
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0038 0.014
Trypanosoma brucei DNA polymerase eta, putative 0.0068 0.0809 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0201 0.2754 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0201 0.2754 1
Schistosoma mansoni DNA polymerase eta 0.0068 0.0809 0.0809
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0238 0.294
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0073 0.0266
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0038 0.0015
Echinococcus multilocularis dna polymerase kappa 0.0043 0.0432 0.041
Schistosoma mansoni hypothetical protein 0.044 0.6253 0.6253
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0201 0.2754 1
Schistosoma mansoni microtubule-associated protein tau 0.0695 1 1
Loa Loa (eye worm) histone methyltransferase 0.0019 0.0077 0.0279
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0201 0.2754 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0102 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0023 0.0023
Schistosoma mansoni hypothetical protein 0.0016 0.0038 0.0038
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0201 0.2754 1
Leishmania major DNA polymerase eta, putative 0.0039 0.0376 0.4654
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.0714 0.8835
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0542 0.1968
Echinococcus granulosus dnaJ subfamily B 0.044 0.6253 0.6244
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0102 0.126
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0432 0.1895
Echinococcus granulosus cpg binding protein 0.0063 0.0732 0.0711
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0376 0.4654
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0043 0.0432 0.041
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0542 0.1968
Echinococcus multilocularis dnaJ subfamily B 0.044 0.6253 0.6244
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0062 0.0714 0.2583
Loa Loa (eye worm) hypothetical protein 0.0034 0.0309 0.1122
Echinococcus granulosus dna polymerase eta 0.0068 0.0809 0.0787
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0077 0.0054
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Schistosoma mansoni cpg binding protein 0.0063 0.0732 0.0732
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0077 0.0054
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0542 0.1968
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0102 0.037
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0038 0.0015
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0043 0.0432 0.1895
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0043 0.0432 0.5346
Loa Loa (eye worm) hypothetical protein 0.0016 0.0038 0.014
Echinococcus multilocularis GPCR, family 2 0.0016 0.0038 0.0015
Toxoplasma gondii exonuclease III APE 0.002 0.0102 0.0695
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0062 0.0714 0.8835
Onchocerca volvulus 0.0201 0.2754 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0038 0.0015
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Schistosoma mansoni hypothetical protein 0.0016 0.0038 0.0038
Trypanosoma brucei unspecified product 0.0043 0.0432 0.5346
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.0432 0.157
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Loa Loa (eye worm) hypothetical protein 0.005 0.0542 0.1968
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0139 0.1845 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.053 0.1923
Echinococcus multilocularis dna polymerase eta 0.0068 0.0809 0.0787
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Echinococcus multilocularis microtubule associated protein 2 0.0695 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.0432 0.157
Brugia malayi ImpB/MucB/SamB family protein 0.0068 0.0809 0.2936
Toxoplasma gondii histone lysine methyltransferase SET1 0.0113 0.1467 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.006 0.0682 0.2478
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0062 0.0714 0.2583
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Brugia malayi CXXC zinc finger family protein 0.006 0.0682 0.2478
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Trypanosoma brucei unspecified product 0.0029 0.0238 0.294
Schistosoma mansoni ap endonuclease 0.002 0.0102 0.0102
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0102 0.037
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0201 0.2754 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0201 0.2754 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0102 0.0079
Echinococcus granulosus dna polymerase kappa 0.0043 0.0432 0.041
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0102 1
Schistosoma mansoni cpg binding protein 0.0063 0.0732 0.0732
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0432 0.5346
Trichomonas vaginalis DNA polymerase eta, putative 0.0043 0.0432 0.1557
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Brugia malayi Cytochrome P450 family protein 0.0049 0.053 0.1923
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0432 0.5346
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0432 0.157
Giardia lamblia DINP protein human, muc B family 0.0043 0.0432 0.157
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0102 0.126
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0201 0.2754 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0068 0.0809 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0102 0.037
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0238 0.294
Leishmania major hypothetical protein, conserved 0.0062 0.0714 0.8835
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0038 0.014
Leishmania major DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0043 0.0432 0.0432
Schistosoma mansoni ap endonuclease 0.002 0.0102 0.0102
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0102 0.037
Schistosoma mansoni terminal deoxycytidyl transferase 0.0043 0.0432 0.0432
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0043 0.0432 0.1557
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0102 0.126
Echinococcus multilocularis cpg binding protein 0.0063 0.0732 0.0711
Echinococcus granulosus GPCR family 2 0.0016 0.0038 0.0015
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0102 0.126
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0102 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0201 0.2754 1
Leishmania major DNA polymerase eta, putative 0.0068 0.0809 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0309 0.1122
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0201 0.2754 1
Trypanosoma brucei unspecified product 0.0029 0.0238 0.294
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0432 0.5346
Entamoeba histolytica deoxycytidyl transferase, putative 0.0043 0.0432 0.1246
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0102 0.0356
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0038 0.0015
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0201 0.2754 1
Schistosoma mansoni cpg binding protein 0.006 0.0682 0.0682
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0238 0.294
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0102 0.0356
Schistosoma mansoni hypothetical protein 0.0016 0.0038 0.0038
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0038 0.014
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0201 0.2754 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0102 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0038 0.0038
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0102 0.0079
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.0714 0.8835
Loa Loa (eye worm) hypothetical protein 0.0068 0.0809 0.2936
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0432 0.5346
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0376 0.2565
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0043 0.0432 0.157

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 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) 35.4813 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
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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.