Detailed information for compound 869076

Basic information

Technical information
  • TDR Targets ID: 869076
  • Name: 4-acetyl-N-[(4-fluorophenyl)methyl]-6-methyl- 2,3-dihydro-1,4-benzoxazine-7-sulfonamide
  • MW: 378.418 | Formula: C18H19FN2O4S
  • H donors: 1 H acceptors: 3 LogP: 1.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNS(=O)(=O)c1cc2OCCN(c2cc1C)C(=O)C
  • InChi: 1S/C18H19FN2O4S/c1-12-9-16-17(25-8-7-21(16)13(2)22)10-18(12)26(23,24)20-11-14-3-5-15(19)6-4-14/h3-6,9-10,20H,7-8,11H2,1-2H3
  • InChiKey: VVYCULMIEYVFMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-acetyl-N-(4-fluorobenzyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
  • 4-ethanoyl-N-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
  • E470-1464
  • NCGC00121976-01

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 jmjC domain containing protein 0.0059 0.0248 0.0318
Loa Loa (eye worm) hypothetical protein 0.0116 0.1144 0.1416
Loa Loa (eye worm) AGC/PKN protein kinase 0.0143 0.1576 0.1951
Echinococcus multilocularis serine:threonine protein kinase N2 0.028 0.3734 0.3734
Echinococcus multilocularis serine:threonine protein kinase 38 0.0143 0.1576 0.1576
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0078 0.0543 0.0672
Brugia malayi RhoGAP domain containing protein 0.0116 0.1144 0.1468
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Brugia malayi hypothetical protein 0.0244 0.3169 0.4067
Brugia malayi jmjC domain containing protein 0.0059 0.0248 0.0318
Echinococcus granulosus Rac GTPase activating protein 1 0.0116 0.1144 0.1144
Echinococcus multilocularis myotubularin protein 13 0.012 0.1209 0.1209
Brugia malayi Protein kinase domain containing protein 0.0119 0.12 0.154
Loa Loa (eye worm) hypothetical protein 0.0188 0.2285 0.2829
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0143 0.1576 0.1576
Onchocerca volvulus 0.0446 0.6355 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0078 0.0543 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1209 0.1496
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0078 0.0543 0.3311
Echinococcus multilocularis serine threonine protein kinase 0.0561 0.8169 0.8169
Loa Loa (eye worm) hypothetical protein 0.0412 0.5816 0.7199
Trichomonas vaginalis AGC family protein kinase 0.0143 0.1576 0.9609
Schistosoma mansoni lozenge 0.0056 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0446 0.6355 0.7866
Loa Loa (eye worm) RasGEF domain-containing protein 0.0116 0.1144 0.1416
Schistosoma mansoni diacylglycerol kinase theta 0.0116 0.1144 0.1144
Schistosoma mansoni hypothetical protein 0.005 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0188 0.2285 0.2829
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0143 0.1576 0.1576
Entamoeba histolytica protein kinase, putative 0.0143 0.1576 0.8706
Schistosoma mansoni vav2 0.012 0.1209 0.1209
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0143 0.1576 0.1951
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.3169 0.3169
Brugia malayi Protein kinase domain containing protein 0.0143 0.1576 0.2022
Brugia malayi Pleckstrin Homology Domain 0.012 0.1209 0.1551
Loa Loa (eye worm) hypothetical protein 0.0121 0.1217 0.1506
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0143 0.1576 0.1951
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis N chimaerin 0.0116 0.1144 0.1144
Loa Loa (eye worm) hypothetical protein 0.0116 0.1144 0.1416
Echinococcus multilocularis protein kinase c epsilon type 0.0412 0.5823 0.5823
Loa Loa (eye worm) hypothetical protein 0.0116 0.1144 0.1416
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0248 0.0307
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.1576 0.1576
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0248 0.0248
Echinococcus granulosus serine:threonine protein kinase N2 0.014 0.1527 0.1527
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0078 0.0543 0.1467
Onchocerca volvulus 0.0412 0.5816 0.9153
Brugia malayi Ras association domain family 1 isoform A 0.0116 0.1144 0.1468
Schistosoma mansoni unc-13 (munc13) 0.0132 0.1402 0.1402
Brugia malayi diacylglycerol kinase 0.0116 0.1144 0.1468
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0116 0.1144 0.1144
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0143 0.1576 0.1951
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0078 0.0543 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0412 0.5823 0.7207
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.1576 0.1576
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0132 0.1402 0.1402
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Schistosoma mansoni serine/threonine protein kinase 0.0676 1 1
Echinococcus granulosus protein kinase c iota type 0.0327 0.4482 0.4482
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0401 0.5649 0.5649
Loa Loa (eye worm) runx1 0.0056 0.0196 0.0243
Loa Loa (eye worm) hypothetical protein 0.024 0.3112 0.3852
Echinococcus granulosus protein kinase c eta type 0.0116 0.1144 0.1144
Brugia malayi hypothetical protein 0.0446 0.6355 0.8154
Onchocerca volvulus 0.0132 0.1402 0.2206
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0116 0.1144 0.1144
Loa Loa (eye worm) AGC/AKT protein kinase 0.0147 0.164 0.203
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0078 0.0543 0.0543
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0124 0.1273 0.1575
Loa Loa (eye worm) hypothetical protein 0.0412 0.5816 0.7199
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0116 0.1144 0.1144
Echinococcus multilocularis protein kinase c eta type 0.0116 0.1144 0.1144
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Onchocerca volvulus 0.005 0.01 0.0157
Loa Loa (eye worm) raf kinase 0.0116 0.1144 0.1416
Schistosoma mansoni serine/threonine kinase 0.0143 0.1576 0.1576
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0078 0.0543 1
Entamoeba histolytica protein kinase, putative 0.0147 0.164 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0143 0.1576 0.1951
Schistosoma mansoni protein kinase C mu 0.024 0.3104 0.3104
Brugia malayi protein kinase C II. 0.0412 0.5823 0.7472
Loa Loa (eye worm) hypothetical protein 0.0517 0.748 0.9258
Brugia malayi Protein kinase domain containing protein 0.0147 0.164 0.2105
Schistosoma mansoni serine/threonine protein kinase 0.0676 1 1
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0119 0.12 0.12
Loa Loa (eye worm) AGC/NDR protein kinase 0.0143 0.1576 0.1951
Loa Loa (eye worm) hypothetical protein 0.0116 0.1144 0.1416
Echinococcus multilocularis Rac GTPase activating protein 1 0.0116 0.1144 0.1144
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0676 1 1
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0078 0.0543 0.3311
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.014 0.152 0.9268
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0119 0.12 0.12
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0421 0.5962 0.7379
Echinococcus multilocularis Diacylglycerol kinase theta 0.0116 0.1144 0.1144
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0116 0.1144 0.1416
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0188 0.2285 0.2829
Echinococcus granulosus myotubularin protein 13 0.012 0.1209 0.1209
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Echinococcus multilocularis unc 13 (munc13) 0.0132 0.1402 0.1402
Trypanosoma brucei rac serine-threonine kinase, putative 0.0147 0.164 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0248 0.0248
Echinococcus granulosus RNA directed DNA polymerase 0.0401 0.5649 0.5649
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0248 0.0248
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0132 0.1402 0.1402
Echinococcus granulosus NDR protein kinase 0.0143 0.1576 0.1576
Brugia malayi Hr1 repeat family protein 0.0143 0.1576 0.2022
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0116 0.1144 0.1416
Schistosoma mansoni atypical protein kinase C 0.0332 0.456 0.456
Schistosoma mansoni unc-13 (munc13) 0.0132 0.1402 0.1402
Schistosoma mansoni diacylglycerol kinase theta 0.0116 0.1144 0.1144
Brugia malayi Protein kinase domain containing protein 0.0143 0.1576 0.2022
Brugia malayi diacylglycerol kinase 0.0116 0.1144 0.1468
Toxoplasma gondii diacylglycerol kinase, putative 0.0116 0.1144 0.5008
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0143 0.1576 0.1576
Onchocerca volvulus 0.024 0.3112 0.4898
Toxoplasma gondii hypothetical protein 0.0188 0.2285 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0192 0.2353 0.2913
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0078 0.0543 0.0697
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0143 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0188 0.2285 0.2829
Entamoeba histolytica PH domain containing protein kinase, putative 0.0144 0.1591 0.9012
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0116 0.1144 0.1144
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus Diacylglycerol kinase theta 0.0116 0.1144 0.1144
Loa Loa (eye worm) hypothetical protein 0.0446 0.6355 0.7866
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.3169 0.3169
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0078 0.0543 0.3311
Echinococcus granulosus unc 13 munc13 0.0132 0.1402 0.1402
Brugia malayi Variant SH3 domain containing protein 0.0116 0.1144 0.1468
Schistosoma mansoni protein kinase C mu 0.0116 0.1144 0.1144
Echinococcus granulosus protein kinase c epsilon type 0.0412 0.5823 0.5823
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3701 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0078 0.0543 0.5
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0143 0.1576 0.1576
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0248 0.0248
Trichomonas vaginalis AGC family protein kinase 0.0143 0.1576 0.9609
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.024 0.3104 0.3983
Schistosoma mansoni survival motor neuron protein 0.005 0.01 0.01
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0116 0.1144 0.1416
Echinococcus granulosus N chimaerin 0.0116 0.1144 0.1144
Loa Loa (eye worm) hypothetical protein 0.0528 0.7647 0.9466
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0248 0.0248
Echinococcus multilocularis Protein lozenge 0.0056 0.0196 0.0196
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0116 0.1144 0.1144
Trichomonas vaginalis AGC family protein kinase 0.0143 0.1576 0.9609
Echinococcus granulosus serine:threonine protein kinase N2 0.0143 0.1576 0.1576
Echinococcus granulosus protein kinase C gamma type 0.0561 0.8169 0.8169
Loa Loa (eye worm) hypothetical protein 0.0132 0.1402 0.1735
Trichomonas vaginalis AGC family protein kinase 0.0147 0.164 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0401 0.5649 0.5649
Echinococcus multilocularis serine:threonine protein kinase N2 0.0143 0.1576 0.1576
Brugia malayi Protein kinase c protein 2 0.0537 0.7793 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.024 0.3104 0.3842
Loa Loa (eye worm) hypothetical protein 0.0116 0.1144 0.1416
Brugia malayi protein kinase C3,putative 0.0187 0.2275 0.2919
Loa Loa (eye worm) hypothetical protein 0.0401 0.5649 0.6992
Entamoeba histolytica protein kinase, putative 0.0143 0.1576 0.8706
Schistosoma mansoni hypothetical protein 0.0116 0.1144 0.1144
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0078 0.0543 0.0543
Echinococcus multilocularis protein kinase c iota type 0.0327 0.4482 0.4482
Schistosoma mansoni rac gtpase activating protein 0.0116 0.1144 0.1144
Loa Loa (eye worm) hypothetical protein 0.0244 0.3169 0.3923
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0078 0.0543 1
Schistosoma mansoni serine/threonine protein kinase 0.0412 0.5823 0.5823
Schistosoma mansoni serine/threonine protein kinase 0.0119 0.12 0.12
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.01 0.0128
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.1576 0.1576
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0248 0.0248
Entamoeba histolytica protein kinase, putative 0.0147 0.164 1
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0078 0.0543 0.3311
Echinococcus multilocularis raf serine:threonine protein kinase 0.0116 0.1144 0.1144
Toxoplasma gondii AGC kinase 0.0143 0.1576 0.6897
Schistosoma mansoni protein kinase C 0.0132 0.1402 0.1402
Loa Loa (eye worm) hypothetical protein 0.0412 0.5816 0.7199
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0236 0.3048 0.3773
Schistosoma mansoni serine/threonine protein kinase 0.0119 0.12 0.12
Brugia malayi C1-like domain containing protein 0.024 0.3104 0.3983
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0078 0.0543 0.0543
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0248 0.0248
Onchocerca volvulus 0.0121 0.1217 0.1915
Brugia malayi RhoGEF domain containing protein 0.0116 0.1144 0.1468
Onchocerca volvulus 0.0236 0.3048 0.4797
Loa Loa (eye worm) hypothetical protein 0.0121 0.1217 0.1506
Brugia malayi RhoGAP domain containing protein 0.0116 0.1144 0.1468
Brugia malayi p70 ribosomal S6 kinase beta 0.0143 0.1576 0.2022
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0143 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0116 0.1144 0.1416
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.1144 0.1144
Loa Loa (eye worm) hypothetical protein 0.0555 0.8079 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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