Detailed information for compound 1391345

Basic information

Technical information
  • TDR Targets ID: 1391345
  • Name: 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl) sulfonyl]-N-[(4-methylphenyl)methyl]piperidin e-4-carboxamide
  • MW: 471.569 | Formula: C24H29N3O5S
  • H donors: 1 H acceptors: 4 LogP: 1.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)N(CCO2)C(=O)C)NCc1ccc(cc1)C
  • InChi: 1S/C24H29N3O5S/c1-17-3-5-19(6-4-17)16-25-24(29)20-9-11-26(12-10-20)33(30,31)21-7-8-23-22(15-21)27(18(2)28)13-14-32-23/h3-8,15,20H,9-14,16H2,1-2H3,(H,25,29)
  • InChiKey: YDJWFFCKQKUKRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]-4-piperidinecarboxamide
  • 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(4-methylbenzyl)isonipecotamide
  • 1-[(4-ethanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

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
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0275 0.3264
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0478 0.0382
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0228 0.1015
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1369 1
Loa Loa (eye worm) hypothetical protein 0.01 0.2678 0.6367
Brugia malayi Muscleblind-like protein 0.0145 0.4098 0.9877
Onchocerca volvulus 0.0023 0.0228 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0478 0.0382
Echinococcus granulosus acetylcholinesterase 0.0136 0.3814 0.3752
Loa Loa (eye worm) hypothetical protein 0.0136 0.3814 0.9174
Brugia malayi Latrophilin receptor protein 2 0.0047 0.097 0.2339
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0636 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0478 0.7057
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0147 0.4149 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0.0478 0.2984
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.0228 0.2399
Echinococcus granulosus acetylcholinesterase 0.0136 0.3814 0.3752
Echinococcus multilocularis acetylcholinesterase 0.0136 0.3814 0.3752
Schistosoma mansoni hypothetical protein 0.0047 0.097 0.088
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0636 0.4229
Schistosoma mansoni hypothetical protein 0.0332 1 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0228 0.0551
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0636 1
Onchocerca volvulus 0.0023 0.0228 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0275 0.4626
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0636 0.0542
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0478 0.2984
Onchocerca volvulus 0.0023 0.0228 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1369 0.1282
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0136 0.3814 0.3752
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0147 0.4149 1
Schistosoma mansoni hypothetical protein 0.0047 0.097 0.088
Echinococcus granulosus muscleblind protein 0.0145 0.4098 0.4038
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1369 0.1282
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0228 0.013
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.0228 0.013
Schistosoma mansoni acetylcholinesterase 0.0023 0.0228 0.013
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.01 0.5
Brugia malayi hypothetical protein 0.0023 0.0228 0.0551
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.2678 0.6454
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0636 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0478 0.0382
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0031 0.0478 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0636 0.4229
Brugia malayi Carboxylesterase family protein 0.0023 0.0228 0.0551
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0228 0.1015
Onchocerca volvulus 0.0023 0.0228 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0636 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0517 0.5
Loa Loa (eye worm) inositol-1 0.0036 0.0636 0.1325
Loa Loa (eye worm) carboxylesterase 0.0023 0.0228 0.0318
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Schistosoma mansoni hypothetical protein 0.01 0.2678 0.2604
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0275 0.3264
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0517 0.329
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0.0478 0.7057
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1369 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.0228 0.013
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0228 0.1015
Loa Loa (eye worm) carboxylesterase 0.0023 0.0228 0.0318
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.0228 0.013
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0228 0.1015
Echinococcus granulosus GPCR family 2 0.0047 0.097 0.088
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1369 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0136 0.3814 0.9174
Echinococcus multilocularis geminin 0.0332 1 1
Schistosoma mansoni gliotactin 0.0023 0.0228 0.013
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.0228 0.013
Loa Loa (eye worm) carboxylesterase 0.0136 0.3814 0.9174
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1369 0.1282
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1369 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0228 0.013
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.0228 0.013
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Brugia malayi Carboxylesterase family protein 0.0136 0.3814 0.9194
Brugia malayi hypothetical protein 0.0025 0.0275 0.0663
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.0228 0.2399
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.097 0.088
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0636 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0031 0.0478 0.0935
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0478 0.0382
Brugia malayi Carboxylesterase family protein 0.0136 0.3814 0.9194
Echinococcus multilocularis acetylcholinesterase 0.0136 0.3814 0.3752
Loa Loa (eye worm) hypothetical protein 0.0147 0.4149 1
Brugia malayi Inositol-1 0.0036 0.0636 0.1534
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.097 0.088
Brugia malayi Isocitrate dehydrogenase 0.0031 0.0478 0.1153
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0636 1
Schistosoma mansoni hypothetical protein 0.0332 1 1
Echinococcus multilocularis muscleblind protein 0.0145 0.4098 0.4038
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.0228 0.013
Loa Loa (eye worm) hypothetical protein 0.0136 0.3814 0.9174
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0228 0.013
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0478 0.7057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0031 0.0478 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.4098 0.9874
Schistosoma mansoni inositol monophosphatase 0.0036 0.0636 0.0542
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1369 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0636 1
Echinococcus granulosus carboxylesterase 5A 0.0136 0.3814 0.3752
Echinococcus multilocularis carboxylesterase 5A 0.0136 0.3814 0.3752
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.097 0.088
Echinococcus granulosus neuroligin 0.0023 0.0228 0.013
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.097 0.215
Schistosoma mansoni hypothetical protein 0.0047 0.097 0.088
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0228 0.013
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1369 0.1282
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0275 0.3264
Loa Loa (eye worm) hypothetical protein 0.0145 0.4098 0.9874
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.01 0.024
Loa Loa (eye worm) hypothetical protein 0.0047 0.097 0.215
Schistosoma mansoni inositol monophosphatase 0.0036 0.0636 0.0542
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0275 0.4626
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0636 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.097 0.088
Loa Loa (eye worm) hypothetical protein 0.0025 0.0275 0.0433
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0478 0.2984
Brugia malayi isocitrate dehydrogenase 0.0031 0.0478 0.1153
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0478 0.0382
Echinococcus multilocularis muscleblind protein 1 0.0145 0.4098 0.4038
Echinococcus multilocularis GPCR, family 2 0.0047 0.097 0.088
Brugia malayi Calcitonin receptor-like protein seb-1 0.0147 0.4149 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1369 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0275 0.1381
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0.0478 0.7057
Brugia malayi Carboxylesterase family protein 0.0023 0.0228 0.0551
Brugia malayi Carboxylesterase family protein 0.0023 0.0228 0.0551
Schistosoma mansoni hypothetical protein 0.0047 0.097 0.088
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0636 0.0542
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.097 0.2339
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0478 0.2984
Leishmania major hypothetical protein, conserved 0.0025 0.0275 0.1381
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0478 0.0382
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0275 0.4626
Loa Loa (eye worm) hypothetical protein 0.0023 0.0228 0.0318
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.01 0.5
Echinococcus multilocularis neuroligin 0.0023 0.0228 0.013
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0228 0.013
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0478 0.0382
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0636 0.4229
Onchocerca volvulus 0.0023 0.0228 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 80 uM PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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