Detailed information for compound 1889212

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 238.594 | Formula: C8H6ClF3N2O
  • H donors: 1 H acceptors: 2 LogP: 2.64 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1ncc(cc1Cl)C(F)(F)F)\C
  • InChi: 1S/C8H6ClF3N2O/c1-4(14-15)7-6(9)2-5(3-13-7)8(10,11)12/h2-3,15H,1H3/b14-4+
  • InChiKey: NRFOSQQLTISSHD-LNKIKWGQSA-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
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0 0.5
Trypanosoma brucei unspecified product 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 8.2753 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

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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