Detailed information for compound 1430739

Basic information

Technical information
  • TDR Targets ID: 1430739
  • Name: 5-[(2-methylsulfanylphenoxy)methyl]-N-[(2-pro pan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole -3-carboxamide
  • MW: 403.518 | Formula: C19H21N3O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1csc(n1)C(C)C
  • InChi: 1S/C19H21N3O3S2/c1-12(2)19-21-13(11-27-19)9-20-18(23)15-8-14(25-22-15)10-24-16-6-4-5-7-17(16)26-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)
  • InChiKey: WYDGONOUVKWYOA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-isopropylthiazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]isoxazole-3-carboxamide
  • N-[(2-isopropyl-4-thiazolyl)methyl]-5-[[2-(methylthio)phenoxy]methyl]-3-isoxazolecarboxamide
  • N-[(2-isopropylthiazol-4-yl)methyl]-5-[[2-(methylthio)phenoxy]methyl]isoxazole-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2147 0.2796
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3173 0.5979
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2147 0.2147
Loa Loa (eye worm) hypothetical protein 0.0119 0.5218 0.5218
Echinococcus multilocularis GPCR, family 2 0.0019 0.0401 0.0523
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.768 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3173 0.3173
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0401 0.0401
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0401 0.0523
Brugia malayi CHE-14 protein 0.0051 0.1944 0.1944
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3173 0.3173
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.5218 0.6795
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.1944 0.2531
Loa Loa (eye worm) hypothetical protein 0.0019 0.0401 0.0401
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.1944 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.0756
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0401 0.0401
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2147 0.2796
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2147 0.2796
Echinococcus granulosus expressed conserved protein 0.0112 0.487 0.6342
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.0756
Echinococcus granulosus Protein patched homolog 1 0.0051 0.1944 0.2531
Schistosoma mansoni hypothetical protein 0.0049 0.1855 0.3496
Echinococcus granulosus GPCR family 2 0.0019 0.0401 0.0523
Echinococcus granulosus tar DNA binding protein 0.0076 0.3173 0.4132
Brugia malayi RNA binding protein 0.0076 0.3173 0.3173
Schistosoma mansoni hypothetical protein 0.0049 0.1855 0.3496
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2387 0.2387
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0401 0.0523
Schistosoma mansoni patched 1 0.0051 0.1944 0.3663
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.1944 0.2531
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.5307 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.2292 0.2984
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3173 0.5979
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2147 0.4046
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0401 0.0401
Schistosoma mansoni hypothetical protein 0.0049 0.1855 0.3496
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.768 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1468 0.1468
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.5218 0.5
Brugia malayi TAR-binding protein 0.0076 0.3173 0.3173
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.0756
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2147 0.4046
Echinococcus multilocularis protein patched 0.0051 0.1944 0.2531
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0401 0.0523
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.5218 0.6795
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3173 0.5979
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2147 0.4046
Loa Loa (eye worm) hypothetical protein 0.0051 0.1944 0.1944
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3173 0.5979
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2147 0.2147
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3173 0.4132
Loa Loa (eye worm) hypothetical protein 0.006 0.2387 0.2387
Echinococcus multilocularis expressed conserved protein 0.0112 0.487 0.6342
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.1944 0.1944
Schistosoma mansoni hypothetical protein 0.0041 0.1468 0.2766
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1468 0.1468
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3173 0.5979
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0401 0.0523
Loa Loa (eye worm) hypothetical protein 0.0062 0.2498 0.2498
Loa Loa (eye worm) RNA binding protein 0.0076 0.3173 0.3173
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3173 0.3173
Schistosoma mansoni hypothetical protein 0.0049 0.1855 0.3496
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2147 0.2796
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.5218 0.5218
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2387 0.2387
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.0756
Toxoplasma gondii hypothetical protein 0.0011 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2387 0.2387

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
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 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) 100 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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