Detailed information for compound 1475353

Basic information

Technical information
  • TDR Targets ID: 1475353
  • Name: 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl )sulfonylamino]methyl]-N-(3-methoxypropyl)cyc lohexane-1-carboxamide
  • MW: 467.579 | Formula: C22H33N3O6S
  • H donors: 2 H acceptors: 4 LogP: 0.94 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccc2c(c1)N(CCO2)C(=O)C
  • InChi: 1S/C22H33N3O6S/c1-16(26)25-11-13-31-21-9-8-19(14-20(21)25)32(28,29)24-15-17-4-6-18(7-5-17)22(27)23-10-3-12-30-2/h8-9,14,17-18,24H,3-7,10-13,15H2,1-2H3,(H,23,27)
  • InChiKey: MLQVNUSCCSJQNZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-(3-methoxypropyl)-1-cyclohexanecarboxamide
  • 4-[[(4-ethanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CMGC family protein kinase 0.1475 0.3268 1
Echinococcus granulosus protein kinase shaggy 0.1475 0.3268 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1218 0.2687 0.8164
Trypanosoma brucei aurora B kinase 0.0075 0.0108 0.0252
Brugia malayi Telomerase reverse transcriptase 0.3241 0.7252 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0074 0.0107 0.0271
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0108 0.0252
Giardia lamblia Kinase, CMGC GSK 0.1475 0.3268 1
Brugia malayi hypothetical protein 0.0434 0.092 0.125
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0075 0.0108 0.0273
Plasmodium falciparum glycogen synthase kinase 3 0.1475 0.3268 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.005 0.0107
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.1475 0.3268 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.1475 0.3268 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0031 0.0048
Loa Loa (eye worm) AUR protein kinase 0.0075 0.0108 0.0286
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0115 0.0198 0.0553
Plasmodium falciparum telomerase reverse transcriptase 0.1218 0.2687 0.8164
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0074 0.0181
Loa Loa (eye worm) hypothetical protein 0.012 0.0211 0.0602
Loa Loa (eye worm) CMGC/GSK protein kinase 0.1475 0.3268 1
Loa Loa (eye worm) runx1 0.0054 0.0062 0.0146
Loa Loa (eye worm) CMGC/GSK protein kinase 0.1475 0.3268 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.1475 0.3268 1
Echinococcus multilocularis protein kinase shaggy 0.1475 0.3268 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0111 0.019 0.0528
Plasmodium vivax glycogen synthase kinase 3, putative 0.1475 0.3268 1
Schistosoma mansoni protein kinase 0.0075 0.0108 0.0286
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0115 0.0198 0.0531
Entamoeba histolytica protein kinase domain containing protein 0.0075 0.0108 0.0273
Loa Loa (eye worm) hypothetical protein 0.0074 0.0107 0.0283
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0115 0.0198 0.0551
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0108 0.0252
Trypanosoma brucei protein kinase, putative 0.1475 0.3268 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0115 0.0198 0.0553
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0038 0.0026 0.0021
Entamoeba histolytica protein kinase, putative 0.0075 0.0108 0.0273
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0074 0.0169
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0019 0.0013
Brugia malayi serine/threonine kinase 12 0.0075 0.0108 0.0128
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.005 0.0048
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0075 0.0108 0.0273
Loa Loa (eye worm) hypothetical protein 0.012 0.0211 0.0602
Entamoeba histolytica protein kinase domain containing protein 0.1475 0.3268 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0079 0.0117 0.0281
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1218 0.2687 0.8214
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0055 0.0064 0.0197
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0074 0.0107 0.0127
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0026 0.0015
Giardia lamblia Aurora kinase 0.0075 0.0108 0.033
Giardia lamblia Telomerase catalytic subunit 0.1218 0.2687 0.8224
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0075 0.0108 0.0273
Echinococcus granulosus aurora kinase A 0.0075 0.0108 0.0273
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.1475 0.3268 1
Entamoeba histolytica protein kinase, putative 0.0075 0.0108 0.0273
Brugia malayi intracellular kinase 0.1475 0.3268 0.4495
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0074 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0795 0.1734 0.5278
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0051 0.0054 0.0108
Trypanosoma cruzi aurora B kinase, putative 0.0075 0.0108 0.0275
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1218 0.2687 0.8214
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0115 0.0198 0.0563
Leishmania major telomerase reverse transcriptase, putative 0.1218 0.2687 0.8183
Toxoplasma gondii aurora kinase 0.0075 0.0108 0.0106
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0074 0.5
Loa Loa (eye worm) AUR protein kinase 0.0075 0.0108 0.0286
Loa Loa (eye worm) phosphatidylinositol 3 0.0091 0.0145 0.0401
Giardia lamblia Kinase, CMGC GSK 0.1475 0.3268 1
Brugia malayi hypothetical protein 0.012 0.0211 0.027
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.0198 0.0253
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0038 0.0026 0.0024
Brugia malayi serine/threonine protein kinase 6 0.0075 0.0108 0.0128
Echinococcus multilocularis Protein lozenge 0.0054 0.0062 0.0133
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0115 0.0198 0.0551
Schistosoma mansoni lozenge 0.0054 0.0062 0.0146
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0038 0.0026 0.0034
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.005 0.0048
Leishmania major protein kinase, putative 0.0075 0.0108 0.0106
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0108 0.0252
Brugia malayi serine/threonine-protein kinase 6 0.0075 0.0108 0.0128
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0074 0.0181
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0108 0.0252
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.1475 0.3268 1
Entamoeba histolytica protein kinase, putative 0.1475 0.3268 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0091 0.0145 0.0388
Entamoeba histolytica protein kinase domain containing protein 0.1475 0.3268 1
Entamoeba histolytica hypothetical protein 0.0091 0.0145 0.0388
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0018 0.0011
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0115 0.0198 0.0531
Toxoplasma gondii RNA-directed DNA polymerase 0.1218 0.2687 0.8183
Brugia malayi hypothetical protein 0.0035 0.0019 0.0006
Onchocerca volvulus 0.1475 0.3268 0.3123
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0074 0.5
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0075 0.0108 0.0273
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.005 0.0107
Loa Loa (eye worm) AUR protein kinase 0.0075 0.0108 0.0286
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0115 0.0198 0.0531
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0074 0.0169
Echinococcus multilocularis aurora kinase A 0.0075 0.0108 0.0273
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0115 0.0198 0.0551
Schistosoma mansoni hypothetical protein 0.0035 0.0019 0.0013
Entamoeba histolytica protein kinase , putative 0.0075 0.0108 0.0273
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0074 0.0107 0.0271
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0108 0.0286
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0075 0.0108 0.0273
Trypanosoma brucei telomerase reverse transcriptase 0.1218 0.2687 0.821
Trichomonas vaginalis CMGC family protein kinase 0.1475 0.3268 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0038 0.0026 0.0021
Onchocerca volvulus 0.0434 0.092 0.0724
Loa Loa (eye worm) hypothetical protein 0.0434 0.092 0.2781
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0074 0.5
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.1475 0.3268 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0079 0.0117 0.0281
Loa Loa (eye worm) hypothetical protein 0.0434 0.092 0.2781

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 79.4328 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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