Detailed information for compound 1872129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.161 | Formula: C11H15Cl2N3O3
  • H donors: 2 H acceptors: 3 LogP: 4.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(/C=N/NC(C)(C)C)c(c(c1)[N+](=O)[O-])O.Cl
  • InChi: 1S/C11H14ClN3O3.ClH/c1-11(2,3)14-13-6-7-4-8(12)5-9(10(7)16)15(17)18;/h4-6,14,16H,1-3H3;1H/b13-6+;
  • InChiKey: ZCYVOJHUYUEUEW-AWFSDRIXSA-N  

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 lamin A/C Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense DNA polymerase eta, putative 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major DNA polymerase eta, putative 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major DNA polymerase eta, putative 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni DNA polymerase eta 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei DNA polymerase eta, putative 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
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1904 0.1904
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1904 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.4341 0.3011
Loa Loa (eye worm) intermediate filament protein 0.0033 0.4341 0.4129
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.4341 0.4129
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1904 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1904 0.5
Echinococcus granulosus lamin 0.0033 0.4341 0.3011
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1904 0.5
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.577 0.4775
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Echinococcus multilocularis lamin dm0 0.0033 0.4341 0.3011
Loa Loa (eye worm) hypothetical protein 0.0033 0.4341 0.4129
Onchocerca volvulus 0.0033 0.4341 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1904 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1904 0.16
Onchocerca volvulus 0.0033 0.4341 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Leishmania major DNA polymerase eta, putative 0.0038 0.577 0.4775
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Schistosoma mansoni lamin 0.0033 0.4341 0.3011
Echinococcus multilocularis musashi 0.0033 0.4341 0.3011
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.577 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1904 0.16
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1904 0.5
Echinococcus granulosus lamin dm0 0.0033 0.4341 0.3011
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Loa Loa (eye worm) hypothetical protein 0.0032 0.4184 0.3966
Trypanosoma brucei unspecified product 0.0023 0.1904 0.1904
Brugia malayi intermediate filament protein 0.0033 0.4341 0.4129
Giardia lamblia DINP protein human, muc B family 0.0023 0.1904 0.5
Echinococcus multilocularis lamin 0.0033 0.4341 0.3011
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1904 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1904 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Schistosoma mansoni intermediate filament proteins 0.0033 0.4341 0.3011
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1904 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1904 0.1904
Schistosoma mansoni lamin 0.0033 0.4341 0.3011
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.4341 0.4129
Leishmania major DNA polymerase eta, putative 0.0054 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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) 70.7946 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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