Detailed information for compound 1245109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.392 | Formula: C21H19N3O6
  • H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)/C=C/C(=O)OCC(=O)Nc1nnc(o1)c1ccccc1)OC
  • InChi: 1S/C21H19N3O6/c1-27-16-9-10-17(28-2)15(12-16)8-11-19(26)29-13-18(25)22-21-24-23-20(30-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24,25)/b11-8+
  • InChiKey: RWHNOESSLSDSPW-DHZHZOJOSA-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 polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia DINP protein human, muc B family 0.0023 0.013 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 0.6926 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.078 0.1348
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0702 0.1205
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.013 0.0094
Echinococcus multilocularis dna polymerase eta 0.0054 0.078 0.0747
Loa Loa (eye worm) inositol-1 0.0039 0.0461 0.077
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.013 0.0233
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.0849 0.0816
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0461 0.0427
Schistosoma mansoni inositol monophosphatase 0.0039 0.0461 0.07
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.044 0.9204
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0702 0.0668
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.013 0.0094
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0899 0.1619
Echinococcus granulosus dna polymerase eta 0.0054 0.078 0.0747
Echinococcus multilocularis neuropeptide s receptor 0.049 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0461 0.5096
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 0.6926 1
Echinococcus granulosus neuropeptide receptor A26 0.049 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.05 0.09
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 0.6926 1
Brugia malayi Inositol-1 0.0039 0.0461 0.083
Schistosoma mansoni hypothetical protein 0.0203 0.3929 0.6409
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 0.6926 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0702 0.1095
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.0849 0.0816
Schistosoma mansoni hypothetical protein 0.0203 0.3929 0.6409
Treponema pallidum hypothetical protein 0.0345 0.6926 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0899 0.1564
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0702 0.1095
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0198 0.3833 0.381
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0702 0.1095
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0036 0.0065
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0199 0.1072
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.0849 0.1528
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0702 0.0668
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0702 0.0668
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0461 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.078 1
Loa Loa (eye worm) transcription factor SMAD2 0.0143 0.2661 0.4754
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.013 0.0154
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0461 0.0427
Loa Loa (eye worm) hypothetical protein 0.0027 0.0199 0.0296
Brugia malayi mbt repeat family protein 0.005 0.0702 0.1263
Schistosoma mansoni hypothetical protein 0.0306 0.611 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.0849 0.1338
Echinococcus multilocularis dna polymerase kappa 0.0023 0.013 0.0094
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0199 0.1072
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0198 0.3833 0.381
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0461 0.5096
Brugia malayi MH2 domain containing protein 0.0143 0.2661 0.4789
Brugia malayi mbt repeat family protein 0.005 0.0702 0.1263
Brugia malayi follicle stimulating hormone receptor 0.028 0.5557 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0899 0.1619
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0702 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0461 1
Echinococcus multilocularis neuropeptide receptor A26 0.049 1 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.078 0.1225
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0461 0.5096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0899 0.1564
Loa Loa (eye worm) hypothetical protein 0.005 0.0702 0.1205
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.2661 0.4754
Loa Loa (eye worm) MBCTL1 0.0057 0.0849 0.1472
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0375 0.0361
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0461 1
Onchocerca volvulus 0.005 0.0702 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.013 0.0154
Leishmania major DNA polymerase eta, putative 0.0054 0.078 1
Brugia malayi hypothetical protein 0.0027 0.0199 0.0359
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0345 0.6926 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0461 1
Echinococcus multilocularis geminin 0.0203 0.3929 0.3907
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0036 0.0065
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.078 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.05 0.084
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0461 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0461 0.5096
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.0849 0.0816
Leishmania major DNA polymerase eta, putative 0.0038 0.044 0.4775
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0461 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0849 0.1472
Echinococcus granulosus geminin 0.0203 0.3929 0.3907
Echinococcus granulosus dna polymerase kappa 0.0023 0.013 0.0094
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.5557 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.013 0.0169
Leishmania major hypothetical protein, conserved 0.0027 0.0199 0.1072
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.078 0.1404
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0461 0.0488
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0199 0.1072
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.0849 0.0816
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0702 0.0668
Schistosoma mansoni inositol monophosphatase 0.0039 0.0461 0.07
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.044 0.4775
Schistosoma mansoni hypothetical protein 0.0041 0.05 0.0763

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 9.28 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 42.5 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 79.4328 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 to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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.

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