Detailed information for compound 1414458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.689 | Formula: C15H7ClF4N4O
  • H donors: 1 H acceptors: 3 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)NC(=O)c1cc(F)c(c(c1F)F)F)n1ncnc1
  • InChi: 1S/C15H7ClF4N4O/c16-7-1-2-11(24-6-21-5-22-24)10(3-7)23-15(25)8-4-9(17)13(19)14(20)12(8)18/h1-6H,(H,23,25)
  • InChiKey: OURSBARFPQCPAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dna polymerase eta 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
Leishmania braziliensis 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
Trypanosoma cruzi 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 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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, 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
Trypanosoma congolense 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
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni 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
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase 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
Loa Loa (eye worm) hypothetical protein 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
Leishmania infantum 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0352 0.2857 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0098 0.0344
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0296 0.2346 0.5
Echinococcus granulosus dna polymerase eta 0.0054 0.0098 0.0098
Mycobacterium ulcerans transcriptional regulator NrdR 0.0055 0.0108 0.0461
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0352 0.2857 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0029 0.0102
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0098 0.0344
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0352 0.2857 1
Leishmania major DNA polymerase eta, putative 0.0054 0.0098 0.0344
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2173 0.9263
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0029 0.0029
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0296 0.2346 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0098 0.0344
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0352 0.2857 1
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0055 0.0108 0.0461
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0352 0.2857 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0029 0.0029
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0296 0.2346 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0029 0.0102
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0352 0.2857 0.2857
Onchocerca volvulus 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0029 0.0029
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0352 0.2857 1
Mycobacterium leprae conserved hypothetical protein 0.0055 0.0108 0.0461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0029 0.0029
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0091 0.044 0.154
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0107 0.0585 0.2494
Onchocerca volvulus 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0098 0.0344
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0029 0.0102
Schistosoma mansoni DNA polymerase eta 0.0054 0.0098 0.0344
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0029 0.0102
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1122 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0352 0.2857 1
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0352 0.2857 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0352 0.2857 1
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0352 0.2857 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0296 0.2346 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0029 0.0102
Echinococcus multilocularis dna polymerase eta 0.0054 0.0098 0.0098
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0352 0.2857 0.2857
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0352 0.2857 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0296 0.2346 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS for Agonist 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
Saccharomyces cerevisiae 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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