Detailed information for compound 1371488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.419 | Formula: C20H25F3N2O3
  • H donors: 1 H acceptors: 2 LogP: 2.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCC1CCOCC1
  • InChi: 1S/C20H25F3N2O3/c21-20(22,23)17-3-1-2-15(10-17)12-25-13-16(4-5-18(25)26)19(27)24-11-14-6-8-28-9-7-14/h1-3,10,14,16H,4-9,11-13H2,(H,24,27)
  • InChiKey: PYMAXMYHUJWNIH-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Protein kinase c protein 2 0.0167 0.2076 0.2058
Leishmania major monoglyceride lipase, putative 0.0355 0.5588 1
Toxoplasma gondii AGC kinase 0.0057 0.0023 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.5588 1
Echinococcus multilocularis RNA directed DNA polymerase 0.012 0.121 0.1376
Brugia malayi glutaminase DH11.1 0.0319 0.4916 0.4904
Echinococcus multilocularis protein kinase c epsilon type 0.0173 0.2185 0.2508
Brugia malayi putative amidase 0.0063 0.0132 0.0109
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0063 0.0132 0.0127
Echinococcus multilocularis protein kinase c iota type 0.0097 0.0771 0.0868
Brugia malayi amidase 0.0519 0.8644 0.8641
Echinococcus granulosus protein kinase c iota type 0.0097 0.0771 0.0868
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0127 0.1328 0.1308
Loa Loa (eye worm) hypothetical protein 0.0282 0.4238 0.4225
Schistosoma mansoni glutaminase 0.0319 0.4916 0.5675
Loa Loa (eye worm) hypothetical protein 0.0084 0.0525 0.0503
Brugia malayi bZIP transcription factor family protein 0.0086 0.0569 0.0547
Loa Loa (eye worm) hypothetical protein 0.0519 0.8644 0.8641
Loa Loa (eye worm) hypothetical protein 0.012 0.121 0.1189
Schistosoma mansoni fatty-acid amide hydrolase 0.0519 0.8644 1
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Echinococcus granulosus protein kinase C gamma type 0.0182 0.2363 0.2715
Echinococcus granulosus fatty acid amide hydrolase 1 0.0063 0.0132 0.0127
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0519 0.8644 1
Plasmodium falciparum lysophospholipase, putative 0.0355 0.5588 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0355 0.5588 1
Onchocerca volvulus 0.0282 0.4238 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0063 0.0132 0.0196
Schistosoma mansoni atypical protein kinase C 0.0097 0.0771 0.0868
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Loa Loa (eye worm) hypothetical protein 0.0282 0.4238 0.4225
Loa Loa (eye worm) hypothetical protein 0.0323 0.4987 0.4975
Loa Loa (eye worm) glutaminase 0.0319 0.4916 0.4904
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.5588 1
Loa Loa (eye worm) glutaminase 2 0.0319 0.4916 0.4904
Entamoeba histolytica PH domain containing protein kinase, putative 0.0072 0.0306 0.0508
Trichomonas vaginalis glutaminase, putative 0.0319 0.4916 0.8796
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.012 0.121 0.1376
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0063 0.0132 0.0127
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0063 0.0132 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 0.0569 0.0633
Echinococcus multilocularis expressed protein 0.0382 0.6096 0.7044
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Mycobacterium ulcerans hypothetical protein 0.0355 0.5588 1
Plasmodium falciparum lysophospholipase, putative 0.0355 0.5588 1
Brugia malayi protein kinase C II. 0.0173 0.2185 0.2167
Schistosoma mansoni hypothetical protein 0.007 0.0268 0.0285
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0355 0.5588 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0519 0.8644 1
Plasmodium falciparum lysophospholipase, putative 0.0355 0.5588 1
Schistosoma mansoni serine/threonine protein kinase 0.0173 0.2185 0.2508
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.5588 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0519 0.8644 1
Brugia malayi hypothetical protein 0.0067 0.0224 0.0202
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Trypanosoma cruzi monoglyceride lipase, putative 0.0355 0.5588 1
Brugia malayi Amidase family protein 0.0063 0.0132 0.0109
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Echinococcus multilocularis serine threonine protein kinase 0.0182 0.2363 0.2715
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0355 0.5588 1
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Loa Loa (eye worm) hypothetical protein 0.016 0.1958 0.1939
Echinococcus granulosus expressed protein 0.0382 0.6096 0.7044
Brugia malayi Amidase family protein 0.0063 0.0132 0.0109
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.5588 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0355 0.5588 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0063 0.0132 0.0127
Echinococcus granulosus protein kinase c epsilon type 0.0173 0.2185 0.2508
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Schistosoma mansoni serine/threonine protein kinase 0.0222 0.3112 0.3583
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0519 0.8644 1
Trypanosoma brucei monoglyceride lipase, putative 0.0355 0.5588 1
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Mycobacterium ulcerans glutaminase 0.0319 0.4916 0.8767
Echinococcus granulosus serine:threonine protein kinase N2 0.0072 0.0306 0.0328
Schistosoma mansoni amidase 0.0519 0.8644 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0222 0.3112 0.3583
Echinococcus granulosus RNA directed DNA polymerase 0.012 0.121 0.1376
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Plasmodium falciparum esterase, putative 0.0355 0.5588 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.5588 1
Echinococcus granulosus jun protein 0.0086 0.0569 0.0633
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 0.0569 0.0633
Loa Loa (eye worm) hypothetical protein 0.0591 1 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0063 0.0132 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0222 0.3112 0.3583
Echinococcus granulosus Protein kinase C brain isozyme 0.0222 0.3112 0.3583
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.415 0.7364
Echinococcus multilocularis serine:threonine protein kinase N2 0.0127 0.1341 0.1529
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0173 0.2185 0.2167
Loa Loa (eye worm) hypothetical protein 0.0339 0.5297 0.5286
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.5588 1
Mycobacterium ulcerans lysophospholipase 0.0355 0.5588 1
Loa Loa (eye worm) amidase 0.0063 0.0132 0.0109
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0023 0.0041
Trypanosoma brucei monoglyceride lipase, putative 0.0355 0.5588 1
Echinococcus multilocularis jun protein 0.0086 0.0569 0.0633
Schistosoma mansoni fatty-acid amide hydrolase 0.0063 0.0132 0.0127
Loa Loa (eye worm) amidase 0.0063 0.0132 0.0109
Plasmodium vivax PST-A protein 0.0355 0.5588 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0063 0.0132 0.0127
Schistosoma mansoni jun-related protein 0.007 0.0268 0.0285
Mycobacterium tuberculosis Possible lysophospholipase 0.0355 0.5588 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.4238 0.4225
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.5588 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0063 0.0132 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) 11.6891 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
Potency (functional) 32.6294 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) 89.1251 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

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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