Detailed information for compound 1437154

Basic information

Technical information
  • TDR Targets ID: 1437154
  • Name: N-(3-methylbutyl)-2-[[5-methyl-2-(4-methylphe nyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
  • MW: 362.486 | Formula: C19H26N2O3S
  • H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+](Cc1nc(oc1C)c1ccc(cc1)C)CC(=O)NCCC(C)C
  • InChi: 1S/C19H26N2O3S/c1-13(2)9-10-20-18(22)12-25(23)11-17-15(4)24-19(21-17)16-7-5-14(3)6-8-16/h5-8,13H,9-12H2,1-4H3,(H,20,22)
  • InChiKey: DHWDJMDOWUKWPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-isopentyl-2-[[5-methyl-2-(4-methylphenyl)oxazol-4-yl]methylsulfinyl]acetamide
  • N-isopentyl-2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylsulfinyl]acetamide
  • N-isoamyl-2-[[5-methyl-2-(4-methylphenyl)oxazol-4-yl]methylsulfinyl]acetamide
  • N-(3-methylbutyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanamide
  • MLS000117655
  • SMR000094603

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 follicle stimulating hormone receptor 0.028 0.1209 0.1209
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0622 0.3098 0.3098
Loa Loa (eye worm) hypothetical protein 0.0331 0.1495 0.298
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0175 0.063 0.0709
Onchocerca volvulus 0.0123 0.0345 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0706 0.3565 0.7996
Leishmania major phosphatidylinositol 3-kinase, putative 0.0576 0.2846 0.621
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0331 0.1495 0.1192
Toxoplasma gondii target of rapamycin (TOR), putative 0.0692 0.3484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0576 0.2846 0.621
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0175 0.063 0.0709
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0245 0.1015 0.0694
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1872 1 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.1074 0.5598 0.544
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0499 0.2418 0.5857
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1199 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0622 0.3098 0.2852
Loa Loa (eye worm) phosphatidylinositol kinase 0.0123 0.0345 0.0687
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.1209 0.241
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0331 0.1495 0.1495
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0764 0.3885 0.8791
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0175 0.063 0.1256
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0175 0.063 0.091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0649 0.3246 0.7205
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0175 0.063 0.0709
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0175 0.063 0.0709
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0764 0.3885 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0622 0.3098 0.2852
Loa Loa (eye worm) hypothetical protein 0.0208 0.0816 0.1625
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.0816 0.1169
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1074 0.5598 0.544
Schistosoma mansoni hypothetical protein 0.0372 0.1717 0.1422
Trichomonas vaginalis PIKK family atypical protein kinase 0.0764 0.3885 0.8791
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0175 0.063 0.0296
Trichomonas vaginalis conserved hypothetical protein 0.0245 0.1015 0.1665
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0447 0.2134 0.4443
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0622 0.3098 0.6837
Loa Loa (eye worm) hypothetical protein 0.0181 0.0665 0.1324
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1872 1 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.1015 0.2023
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0157 0.053 0.0192
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0764 0.3885 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Toxoplasma gondii FATC domain-containing protein 0.0331 0.1495 0.3665
Leishmania major phosphatidylinositol 3-kinase, putative 0.0175 0.063 0.0709
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0517 0.2519 0.6141
Trichomonas vaginalis PIKK family atypical protein kinase 0.0462 0.2215 0.4644
Loa Loa (eye worm) phosphatidylinositol 3 0.0123 0.0345 0.0687
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0764 0.3885 0.8791
Entamoeba histolytica hypothetical protein 0.0331 0.1495 0.325
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0764 0.3885 0.3885
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.0663 0.0791
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0331 0.1495 0.2857
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0441 0.2098 0.1816
Giardia lamblia GTOR 0.0764 0.3885 1
Loa Loa (eye worm) hypothetical protein 0.0276 0.1191 0.2374
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0426 0.2015 0.4147
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0331 0.1495 0.1192
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0441 0.2098 0.1816
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0331 0.1495 0.1495
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0764 0.3885 0.3667
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0336 0.1519 0.3317
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0175 0.063 0.0296
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0175 0.063 0.091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0706 0.3565 0.7996
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0368 0.1695 0.4301
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.028 0.121 0.2148
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0331 0.1495 0.2857
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Loa Loa (eye worm) phosphatidylinositol 3 0.0123 0.0345 0.0687
Schistosoma mansoni hypothetical protein 0.0245 0.1015 0.0694
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0764 0.3885 0.8791
Brugia malayi FAT domain containing protein 0.0245 0.1015 0.1015
Loa Loa (eye worm) hypothetical protein 0.0276 0.1191 0.2374
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0453 0.2164 0.2164
Trichomonas vaginalis PIKK family atypical protein kinase 0.0706 0.3565 0.7996
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0622 0.3098 0.6837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3164 0.7001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3166 0.7005
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0576 0.2846 0.621
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1872 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.028 0.121 0.0896
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0175 0.063 0.0296
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.028 0.121 0.121
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3164 0.7001
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0356 0.163 0.3631
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0175 0.063 0.0807
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3166 0.7005
Onchocerca volvulus 0.0123 0.0345 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.028 0.121 0.2148
Trichomonas vaginalis PIKK family atypical protein kinase 0.0447 0.2134 0.4443
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3166 0.7005
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0175 0.063 0.063
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0764 0.3885 0.8791
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0461 0.221 0.4631
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1872 1 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0608 0.3022 0.7562
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0175 0.063 0.0807
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.1717 0.3423
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0764 0.3885 0.3667
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0239 0.0983 0.1586
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3166 0.7005
Loa Loa (eye worm) phosphatidylinositol 3 0.0764 0.3885 0.7742
Loa Loa (eye worm) hypothetical protein 0.0123 0.0345 0.0687
Trichomonas vaginalis PIKK family atypical protein kinase 0.0208 0.0816 0.1169
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0175 0.063 0.0296
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0175 0.063 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0707 0.3566 0.7999
Trichomonas vaginalis PIKK family atypical protein kinase 0.0649 0.3246 0.7205
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0707 0.3566 0.7999
Trichomonas vaginalis PIKK family atypical protein kinase 0.0706 0.3565 0.7996
Echinococcus multilocularis Zinc finger, PHD finger 0.0175 0.063 0.0296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0576 0.2846 0.621
Trichomonas vaginalis PIKK family atypical protein kinase 0.0852 0.4372 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0764 0.3885 0.3667
Echinococcus granulosus serine protein kinase ATM 0.0331 0.1495 0.1192
Loa Loa (eye worm) phosphatidylinositol 3 0.0123 0.0345 0.0687
Trichomonas vaginalis PIKK family atypical protein kinase 0.0331 0.1495 0.2857
Trichomonas vaginalis PIKK family atypical protein kinase 0.0498 0.2414 0.5139
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0331 0.1495 0.1192
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0852 0.4372 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0852 0.4372 0.8713
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.028 0.121 0.2444
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0175 0.063 0.0296
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.028 0.121 0.2148
Loa Loa (eye worm) phosphatidylinositol 3 0.0123 0.0345 0.0687
Entamoeba histolytica hypothetical protein 0.0517 0.2519 0.6141
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0123 0.0345 0.0345
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0331 0.1495 0.1192
Echinococcus granulosus snurportin 1 0.0372 0.1717 0.1422
Trichomonas vaginalis PIKK family atypical protein kinase 0.0576 0.2846 0.621
Loa Loa (eye worm) phosphatidylinositol 3 0.0969 0.5018 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0441 0.2098 0.2098
Trypanosoma cruzi target of rapamycin kinase 3 0.0707 0.3566 0.3337
Trichomonas vaginalis PIKK family atypical protein kinase 0.0706 0.3565 0.7996
Loa Loa (eye worm) hypothetical protein 0.0368 0.1695 0.3378
Trichomonas vaginalis PIKK family atypical protein kinase 0.0764 0.3885 0.8791
Trichomonas vaginalis PIKK family atypical protein kinase 0.0764 0.3885 0.8791
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0208 0.0816 0.0488
Entamoeba histolytica protein kinase rad3, putative 0.0331 0.1495 0.325
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0764 0.3885 0.3667
Echinococcus multilocularis snurportin 1 0.0372 0.1717 0.1422
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0175 0.063 0.0296
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.028 0.121 0.0896
Echinococcus multilocularis serine protein kinase ATM 0.0331 0.1495 0.1192
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.028 0.121 0.2444
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0461 0.221 0.4631
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0764 0.3885 0.3667
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Schistosoma mansoni fkbp-rapamycin associated protein 0.0331 0.1495 0.1192
Mycobacterium leprae conserved hypothetical protein 0.0123 0.0345 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1074 0.5598 0.544
Trichomonas vaginalis PIKK family atypical protein kinase 0.0692 0.3484 0.7796
Brugia malayi RNA, U transporter 1 0.0099 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0441 0.2098 0.4182
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0622 0.3098 0.6837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0447 0.2134 0.4443
Trichomonas vaginalis PIKK family atypical protein kinase 0.0576 0.2846 0.621
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0175 0.063 0.0296
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1872 1 1
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0245 0.1015 0.0694
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0175 0.063 0.0709
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0622 0.3098 0.7778
Trichomonas vaginalis PIKK family atypical protein kinase 0.052 0.2535 0.5438
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0175 0.063 1
Trichomonas vaginalis conserved hypothetical protein 0.0368 0.1695 0.3353
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.028 0.121 0.2148
Trichomonas vaginalis PIKK family atypical protein kinase 0.0634 0.3164 0.7001
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0123 0.0345 0.0345
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0123 0.0345 0.0345
Loa Loa (eye worm) phosphatidylinositol 3 0.0157 0.053 0.1056
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0228 0.0924 0.1637
Trichomonas vaginalis PIKK family atypical protein kinase 0.0608 0.3022 0.6647
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0852 0.4372 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0331 0.1495 0.1192

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 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) 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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