Detailed information for compound 1388245

Basic information

Technical information
  • TDR Targets ID: 1388245
  • Name: 2,6-difluoro-N-(4-phenylpiperazine-1-carbothi oyl)benzamide
  • MW: 361.409 | Formula: C18H17F2N3OS
  • H donors: 1 H acceptors: 1 LogP: 3.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)c1ccccc1)NC(=O)c1c(F)cccc1F
  • InChi: 1S/C18H17F2N3OS/c19-14-7-4-8-15(20)16(14)17(24)21-18(25)23-11-9-22(10-12-23)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,21,24,25)
  • InChiKey: RIJRLNSWVUIBAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,6-difluoro-N-[(4-phenyl-1-piperazinyl)-thioxomethyl]benzamide
  • 2,6-difluoro-N-(4-phenylpiperazin-1-yl)carbothioyl-benzamide
  • ZINC00643625
  • Oprea1_579201
  • AO-990/15068186

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
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
Onchocerca volvulus Protein ultraspiracle homolog 0.018 0.1618 0.1618
Echinococcus multilocularis FTZ F1 alpha 0.018 0.1618 0.1848
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0095 0.0173 0.0173
Schistosoma mansoni Tr4/Tr2 (homologue) 0.018 0.1618 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.018 0.1618 0.1618
Schistosoma mansoni steroid hormone receptor ad4bp 0.018 0.1618 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.018 0.1618 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor-like 1 0.0095 0.0173 0.0173
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor family member nhr-49 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.0095 0.0173 0.0173
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor family member nhr-25 0.018 0.1618 0.1618
Brugia malayi photoreceptor-specific nuclear receptor 0.018 0.1618 0.1618
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor-like 1 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Echinococcus granulosus ecdysone induced protein 78C 0.0599 0.8756 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.018 0.1618 0.1848
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.018 0.1618 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.018 0.1618 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.018 0.1618 0.1618
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0514 0.7311 0.835
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.018 0.1618 0.1848
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.018 0.1618 0.1848
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0095 0.0173 0.1071
Loa Loa (eye worm) hypothetical protein 0.0672 1 1
Loa Loa (eye worm) steroid hormone receptor 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Brugia malayi Nuclear hormone receptor family member nhr-1 0.018 0.1618 0.1618
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor family member nhr-40 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Echinococcus multilocularis thyroid hormone receptor alpha 0.018 0.1618 0.1848
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.018 0.1618 0.1618
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.018 0.1618 1
Brugia malayi nuclear hormone receptor 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.0095 0.0173 0.0173
Brugia malayi nuclear receptor RXR 0.0095 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.018 0.1618 0.1618
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.018 0.1618 0.1618
Onchocerca volvulus Bile acid receptor homolog 0.0672 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.018 0.1618 0.1618
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0514 0.7311 0.835
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.018 0.1618 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0173 0.0173
Schistosoma mansoni thyroid hormone receptor 0.018 0.1618 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0173 0.0173
Brugia malayi Nuclear hormone receptor family member nhr-25 0.018 0.1618 0.1618
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0095 0.0173 0.1071
Brugia malayi nuclear receptor NHR-88 0.018 0.1618 0.1618
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.018 0.1618 0.1618
Schistosoma mansoni coup transcription factor 0.018 0.1618 1
Brugia malayi hypothetical protein 0.0095 0.0173 0.0173
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.018 0.1618 0.1618
Brugia malayi hypothetical protein 0.0095 0.0173 0.0173
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.018 0.1618 0.1848
Brugia malayi Steroid receptor seven-up type 2 0.018 0.1618 0.1618
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.0095 0.0173 0.0173
Echinococcus granulosus nuclear receptor 2DBD gamma 0.018 0.1618 0.1848
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.018 0.1618 0.1618
Echinococcus granulosus nuclear receptor 2DBD gamma 0.018 0.1618 0.1848
Schistosoma mansoni RAR-like nuclear receptor 0.018 0.1618 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.018 0.1618 0.1848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.018 0.1618 0.1618
Schistosoma mansoni nuclear hormone receptor 0.018 0.1618 1
Schistosoma mansoni retinoic acid receptor RXR 0.018 0.1618 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.018 0.1618 0.1618
Onchocerca volvulus 0.018 0.1618 0.1618
Echinococcus multilocularis ecdysone induced protein 78C 0.0599 0.8756 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.018 0.1618 0.1618
Loa Loa (eye worm) hypothetical protein 0.018 0.1618 0.1618
Echinococcus granulosus FTZ F1 alpha 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor-like 1 0.0095 0.0173 0.0173
Brugia malayi steroid hormone receptor 0.018 0.1618 0.1618
Echinococcus granulosus retinoic acid receptor rxr beta a 0.018 0.1618 0.1848
Brugia malayi Nuclear hormone receptor family member nhr-14 0.018 0.1618 0.1618
Schistosoma mansoni thyroid hormone receptor 0.018 0.1618 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.018 0.1618 0.1618
Brugia malayi Nuclear hormone receptor family member nhr-31 0.018 0.1618 0.1618

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.3233 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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.