Detailed information for compound 1208125

Basic information

Technical information
  • TDR Targets ID: 1208125
  • Name: N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-( trifluoromethyl)phenyl]methyl]piperazin-2-yl] acetamide
  • MW: 427.461 | Formula: C21H28F3N3O3
  • H donors: 1 H acceptors: 2 LogP: 1.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1cccc(c1)C(F)(F)F
  • InChi: 1S/C21H28F3N3O3/c1-26(13-15-5-9-30-10-6-15)19(28)12-18-20(29)25-7-8-27(18)14-16-3-2-4-17(11-16)21(22,23)24/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,25,29)
  • InChiKey: HQRXLOIBYSGMAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-methyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(tetrahydropyran-4-ylmethyl)acetamide
  • N-methyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-2-piperazinyl]-N-(4-tetrahydropyranylmethyl)acetamide
  • 2-[3-keto-1-[3-(trifluoromethyl)benzyl]piperazin-2-yl]-N-methyl-N-(tetrahydropyran-4-ylmethyl)acetamide
  • N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.1068 1 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0132 0.0132
Brugia malayi Cytochrome P450 family protein 0.0081 0.0251 0.1301
Schistosoma mansoni hypothetical protein 0.0205 0.1475 0.1475
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0132 0.0132
Echinococcus multilocularis geminin 0.0205 0.1475 0.1475
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0132 0.0132
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1157 0.0929
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.0251 0.0251
Schistosoma mansoni hypothetical protein 0.0205 0.1475 0.1475
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0251 0.193 0.193
Entamoeba histolytica hypothetical protein, conserved 0.1068 1 1
Echinococcus multilocularis sphingosine kinase 1 0.1068 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0081 0.0251 0.5
Echinococcus granulosus geminin 0.0205 0.1475 0.1475
Loa Loa (eye worm) cytochrome P450 family protein 0.0184 0.1273 0.1273
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0132 0.0132
Loa Loa (eye worm) CYP4Cod1 0.0081 0.0251 0.0251
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Brugia malayi Cytochrome P450 family protein 0.0184 0.1273 0.6596
Echinococcus granulosus tar DNA binding protein 0.0069 0.0132 0.0132
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0132 0.0132
Loa Loa (eye worm) RNA binding protein 0.0069 0.0132 0.0132
Trypanosoma cruzi cytochrome P450, putative 0.0081 0.0251 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.0251 0.0251
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.294 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0132 0.0682
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2197 0.1177
Brugia malayi Cytochrome P450 family protein 0.0081 0.0251 0.1301
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Mycobacterium ulcerans hypothetical protein 0.1068 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Brugia malayi RNA binding protein 0.0069 0.0132 0.0682
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0132 0.0132
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.294 0.5
Loa Loa (eye worm) hypothetical protein 0.1068 1 1
Brugia malayi follicle stimulating hormone receptor 0.0251 0.193 1
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0132 0.0132
Trypanosoma brucei cytochrome P450, putative 0.0081 0.0251 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1157 0.5
Brugia malayi TAR-binding protein 0.0069 0.0132 0.0682
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0132 0.0132
Mycobacterium tuberculosis Conserved protein 0.1068 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.294 0.5
Schistosoma mansoni sphingosine kinase A B 0.1068 1 1
Leishmania major cytochrome p450-like protein 0.0081 0.0251 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 14.1254 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) 18.526 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) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 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

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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