Detailed information for compound 865474

Basic information

Technical information
  • TDR Targets ID: 865474
  • Name: 3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2 -oxoethyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benz oxazol-2-one
  • MW: 498.595 | Formula: C25H30N4O5S
  • H donors: 0 H acceptors: 4 LogP: 2.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1)C
  • InChi: 1S/C25H30N4O5S/c1-18-5-6-19(2)22(15-18)26-11-13-27(14-12-26)24(30)17-29-21-8-7-20(16-23(21)34-25(29)31)35(32,33)28-9-3-4-10-28/h5-8,15-16H,3-4,9-14,17H2,1-2H3
  • InChiKey: ZEYQETVAKHSEGL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
  • 3-[2-[4-(2,5-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]-6-1-pyrrolidinylsulfonyl-1,3-benzoxazol-2-one
  • 3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-keto-ethyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Chlamydia trachomatis glutamine binding protein 0.0768 0.2053 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0062 0.0057 0.0057
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0062 0.0057 0.0415
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.03 0.0729 0.0729
Schistosoma mansoni glutamate receptor kainate 0.03 0.0729 0.0882
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0247 0.058 0.755
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0154 0.0316 0.4108
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0154 0.0316 0.4108
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.03 0.0729 0.0729
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0154 0.0316 0.5439
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0042 0 0.0051
Loa Loa (eye worm) solute carrier family 6 member 4 0.0247 0.058 0.755
Brugia malayi Glutamate receptor 1 precursor 0.03 0.0729 0.9478
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0029 0.5
Brugia malayi hypothetical protein 0.0154 0.0316 0.4108
Echinococcus granulosus glutamate receptor ionotropic kainate 0.03 0.0729 0.0729
Loa Loa (eye worm) glutamate receptor 0.0154 0.0316 0.4108
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0768 0.2053 1
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0139 0.0168
Echinococcus granulosus metabotropic glutamate receptor 2 0.0154 0.0316 0.0316
Schistosoma mansoni voltage-gated potassium channel 0.0343 0.085 0.1029
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0057 0.0069
Brugia malayi Cytochrome P450 family protein 0.0054 0.0033 0.0426
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0453 0.1163 0.1163
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0453 0.1163 0.1163
Echinococcus granulosus voltage gated potassium channel 0.0091 0.0139 0.0139
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0247 0.058 0.0703
Toxoplasma gondii hypothetical protein 0.0042 0 0.0051
Trichomonas vaginalis set domain proteins, putative 0.0242 0.0566 0.7885
Schistosoma mansoni protein kinase 0.0154 0.0316 0.0382
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0042 0 0.0002
Entamoeba histolytica hypothetical protein 0.0154 0.0316 0.5
Echinococcus granulosus glutamate receptor 2 0.0154 0.0316 0.0316
Echinococcus multilocularis tyrosine kinase 0.0154 0.0316 0.0316
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0062 0.0057 0.0057
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0062 0.0057 0.0057
Schistosoma mansoni tyrosine kinase 0.0154 0.0316 0.0382
Loa Loa (eye worm) hypothetical protein 0.0062 0.0057 0.0742
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0768 0.2053 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.0222 0.0222
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0029 0.0912
Toxoplasma gondii hypothetical protein 0.0042 0 0.0051
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0062 0.0057 0.0415
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0042 0 0.0002
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.03 0.0729 0.0729
Loa Loa (eye worm) RGC/RGC protein kinase 0.0154 0.0316 0.4108
Echinococcus multilocularis glutamate receptor 2 0.0453 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0029 0.0374
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0042 0 0.0002
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0768 0.2053 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0154 0.0316 0.4108
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0314 0.0769 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0062 0.0057 0.0742
Echinococcus multilocularis glutamate receptor NMDA 0.2511 0.6981 0.6981
Schistosoma mansoni tyrosine kinase 0.0154 0.0316 0.0382
Brugia malayi Guanylyl cyclase protein 23 0.0154 0.0316 0.4108
Loa Loa (eye worm) hypothetical protein 0.0272 0.0652 0.8476
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0453 0.1163 0.1163
Loa Loa (eye worm) glutamate receptor 1 0.03 0.0729 0.9478
Schistosoma mansoni sodium/chloride dependent transporter 0.0042 0.0001 0.0002
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0062 0.0057 0.0057
Echinococcus granulosus hyperpolarization activated cyclic 0.0062 0.0057 0.0057
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.0483 0.6284
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0154 0.0316 0.0316
Schistosoma mansoni metabotropic glutamate receptor 0.0154 0.0316 0.0382
Loa Loa (eye worm) norepinephrine transporter 0.0247 0.058 0.755
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.03 0.0729 0.0729
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0029 0.0029
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0154 0.0316 0.0316
Brugia malayi metabotropic glutamate receptor type 2 0.0154 0.0316 0.4108
Echinococcus granulosus glutamate receptor subunit protein glur 0.03 0.0729 0.0729
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0029 0.0029
Echinococcus granulosus nmda type glutamate receptor 0.2665 0.7415 0.7415
Brugia malayi Receptor family ligand binding region containing protein 0.0154 0.0316 0.4108
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0768 0.2053 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0062 0.0057 0.0057
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0768 0.2053 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0042 0 0.0051
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0021 0.0026
Plasmodium falciparum amino acid transporter, putative 0.0042 0 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Trypanosoma brucei protein kinase, putative 0.0052 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0247 0.058 0.755
Onchocerca volvulus 0.0247 0.058 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0062 0.0057 0.0057
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0453 0.1163 0.1163
Echinococcus multilocularis glutamate receptor subunit protein glur 0.03 0.0729 0.0729
Echinococcus multilocularis receptor type guanylyl cyclase 0.0154 0.0316 0.0316
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.1068 0.29 0.29
Brugia malayi hypothetical protein 0.0042 0 0.0002
Echinococcus multilocularis hyperpolarization activated cyclic 0.0062 0.0057 0.0057
Echinococcus granulosus serotonin transporter 0.0247 0.058 0.058
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0062 0.0057 0.0057
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.03 0.0729 0.0729
Echinococcus multilocularis serotonin transporter 0.0247 0.058 0.058
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0154 0.0316 0.0316
Brugia malayi Pre-SET motif family protein 0.0213 0.0483 0.6284
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0293 0.071 1
Echinococcus multilocularis glutamate receptor 2 0.03 0.0729 0.0729
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0453 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0139 0.0168
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0062 0.0057 0.0742
Plasmodium falciparum transporter, putative 0.0042 0 1
Loa Loa (eye worm) hypothetical protein 0.0247 0.058 0.755
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0154 0.0316 0.4108
Schistosoma mansoni glutamate receptor kainate 0.03 0.0729 0.0882
Schistosoma mansoni lipoxygenase 0.0121 0.0222 0.0269
Brugia malayi Glutamate receptor 2 precursor 0.03 0.0729 0.9478
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0042 0 0.0051
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0453 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0029 0.5
Plasmodium vivax amine transporter, putative 0.0042 0 0.5
Schistosoma mansoni 60S ribosomal protein L21 0.0049 0.0021 0.0026
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0029 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0029 0.0035
Echinococcus granulosus tyrosine kinase 0.0154 0.0316 0.0316
Brugia malayi Receptor family ligand binding region containing protein 0.0154 0.0316 0.4108
Loa Loa (eye worm) glutamate receptor 2 0.03 0.0729 0.9478
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Schistosoma mansoni sodium/chloride dependent transporter 0.0247 0.058 0.0703
Schistosoma mansoni lipoxygenase 0.0084 0.012 0.0145
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Echinococcus granulosus metabotropic glutamate receptor 5 0.0154 0.0316 0.0316
Leishmania major extracellular receptor, putative 0.0154 0.0316 1
Schistosoma mansoni ATP-binding cassette transporter 0.03 0.0729 0.0882
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0293 0.071 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0042 0 0.0002
Schistosoma mansoni glutamate receptor AMPA 0.03 0.0729 0.0882
Echinococcus multilocularis voltage gated potassium channel 0.0091 0.0139 0.0139
Onchocerca volvulus 0.0242 0.0566 0.9755
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0314 0.0769 1
Schistosoma mansoni glutamate receptor kainate 0.03 0.0729 0.0882
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0091 0.0139 0.0139
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.0222 0.0222
Schistosoma mansoni hypothetical protein 0.03 0.0729 0.0882
Brugia malayi Metabotropic glutamate receptor precursor. 0.0154 0.0316 0.4108
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Loa Loa (eye worm) RGC/RGC protein kinase 0.0154 0.0316 0.4108
Echinococcus multilocularis glutamate receptor 2 0.0154 0.0316 0.0316
Loa Loa (eye worm) serotonin transporter b 0.0247 0.058 0.755
Echinococcus granulosus atrial natriuretic peptide receptor 0.0154 0.0316 0.0316
Schistosoma mansoni glutamate receptor NMDA 0.03 0.0729 0.0882
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0029 0.0912
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0029 0.0029
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0314 0.0769 0.0769
Brugia malayi MAP kinase sur-1 0.0052 0.0029 0.0374
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Loa Loa (eye worm) hypothetical protein 0.0247 0.058 0.755
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Loa Loa (eye worm) hypothetical protein 0.0091 0.0139 0.1802
Onchocerca volvulus 0.0154 0.0316 0.5439
Echinococcus granulosus glutamate NMDA receptor subunit 0.03 0.0729 0.0729
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0453 0.1163 0.1163
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0091 0.0139 0.1802
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0062 0.0057 0.0069
Loa Loa (eye worm) RGC/RGC protein kinase 0.0154 0.0316 0.4108
Schistosoma mansoni voltage-gated potassium channel 0.0062 0.0057 0.0069
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0033 0.0426
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0062 0.0057 0.0057
Echinococcus granulosus glutamate receptor NMDA 0.2511 0.6981 0.6981
Echinococcus multilocularis hyperpolarization activated cyclic 0.0062 0.0057 0.0057
Echinococcus multilocularis nmda type glutamate receptor 0.2665 0.7415 0.7415
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0453 0.1163 0.1163
Schistosoma mansoni metabotropic glutamate receptor 0.0154 0.0316 0.0382
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0029 0.0029
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0062 0.0057 0.0069
Trypanosoma cruzi extracellular receptor, putative 0.0154 0.0316 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0057 0.0069
Echinococcus multilocularis NMDA receptor 0.03 0.0729 0.0729
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0314 0.0769 0.0769
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0062 0.0057 0.0742
Schistosoma mansoni glutamate receptor AMPA 0.03 0.0729 0.0882
Echinococcus granulosus receptor type guanylyl cyclase 0.0154 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0042 0 0.0002
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0042 0 0.0002
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0091 0.0139 0.0139
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0042 0 0.0002
Echinococcus granulosus glutamate receptor 2 0.0453 0.1163 0.1163
Schistosoma mansoni voltage-gated potassium channel 0.0343 0.085 0.1029
Schistosoma mansoni glutamate receptor NMDA 0.2965 0.8263 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.0316 0.4108
Onchocerca volvulus 0.0154 0.0316 0.5439
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0057 0.0069
Echinococcus multilocularis nmda type glutamate receptor 0.3579 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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