Detailed information for compound 1308224

Basic information

Technical information
  • TDR Targets ID: 1308224
  • Name: MLS000570636
  • MW: 362.443 | Formula: C18H22N2O4S
  • H donors: 2 H acceptors: 2 LogP: 2.45 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)NCc1ccc(cc1)OC)NC(=O)c1ccco1
  • InChi: 1S/C18H22N2O4S/c1-23-14-7-5-13(6-8-14)12-19-17(21)15(9-11-25-2)20-18(22)16-4-3-10-24-16/h3-8,10,15H,9,11-12H2,1-2H3,(H,19,21)(H,20,22)
  • InChiKey: XFWMXMTVAJQBQG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000150482
  • T5303384

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0042 0.0017 0.0152
Schistosoma mansoni hypothetical protein 0.0041 0.0002 0.0002
Trichomonas vaginalis chromobox protein, putative 0.0079 0.0465 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0043 0.0925
Echinococcus multilocularis chromobox protein 1 0.0079 0.0465 0.0465
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0017 0.0017
Leishmania major mitochondrial DNA polymerase beta 0.0325 0.3459 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.1377 0.3979
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0325 0.3459 1
Echinococcus multilocularis hormone sensitive lipase 0.0864 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0048 0.0084 0.0383
Echinococcus granulosus Protein patched homolog 1 0.0042 0.002 0.002
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0061 0.0177
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.0177 0.0177
Loa Loa (eye worm) hypothetical protein 0.0049 0.0095 0.0095
Schistosoma mansoni patched 1 0.0042 0.002 0.002
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.0705 0.0705
Schistosoma mansoni chromobox protein 0.0079 0.0465 0.0465
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.122 0.122
Loa Loa (eye worm) hypothetical protein 0.0115 0.0901 0.0901
Toxoplasma gondii hypothetical protein 0.0052 0.0143 1
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0095 0.0095
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0104 0.0938
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0104 0.0104
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0095 0.0095
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.1377 0.3979
Echinococcus multilocularis protein dispatched 1 0.0048 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0132 0.1109 0.1109
Loa Loa (eye worm) hypothetical protein 0.0099 0.0705 0.0705
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.002 0.002
Trichomonas vaginalis chromobox protein, putative 0.0079 0.0465 1
Echinococcus multilocularis protein patched 0.0042 0.002 0.002
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.183 0.183
Schistosoma mansoni hypothetical protein 0.0041 0.0002 0.0002
Brugia malayi hypothetical protein 0.0132 0.1109 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.3459 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0043 0.0925
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0119 0.0119
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 0.0901 0.8119
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.0705 1
Entamoeba histolytica hypothetical protein 0.0042 0.0017 0.0239
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0061 0.0177
Schistosoma mansoni hypothetical protein 0.0295 0.3091 0.3091
Brugia malayi mbt repeat family protein 0.0049 0.0095 0.0857
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.0177 0.0177
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0095 0.0489
Echinococcus multilocularis expressed conserved protein 0.0093 0.0633 0.0633
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0864 1 1
Echinococcus granulosus chromobox protein 1 0.0079 0.0465 0.0465
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.0864 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.1377 0.3979
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0095 0.0095
Brugia malayi Heterochromatin protein 1 0.0079 0.0465 0.4188
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0095 0.0095
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0132 0.1109 0.1109
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 0.0901 0.0901
Loa Loa (eye worm) hypothetical protein 0.0079 0.0459 0.0459
Entamoeba histolytica hypothetical protein 0.0042 0.0017 0.0239
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0095 0.0095
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0061 0.0177
Schistosoma mansoni chromobox protein 0.0079 0.0465 0.0465
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.0177 0.0177
Schistosoma mansoni hypothetical protein 0.0079 0.0459 0.0459
Brugia malayi mbt repeat family protein 0.0049 0.0095 0.0857
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.183 0.183
Onchocerca volvulus Huntingtin homolog 0.0132 0.1109 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0104 0.0104
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0115 0.0901 0.8119
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0084 0.1804
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.002 0.0435
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0017 0.0017
Echinococcus multilocularis chromobox protein 1 0.0079 0.0465 0.0465
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.0705 0.0705
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0104 0.0104
Echinococcus granulosus expressed conserved protein 0.0093 0.0633 0.0633
Onchocerca volvulus 0.0049 0.0095 0.0489
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.0052 0.0136 0.0136
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0055 0.0177 0.0177
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.0177 0.0177
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0104 0.0104
Entamoeba histolytica hypothetical protein 0.0042 0.0017 0.0239
Mycobacterium tuberculosis Conserved hypothetical protein 0.0171 0.1588 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0183 0.0528
Loa Loa (eye worm) heterochromatin protein 1 0.0079 0.0465 0.0465
Mycobacterium ulcerans hypothetical protein 0.0171 0.1588 1
Schistosoma mansoni hypothetical protein 0.0041 0.0002 0.0002
Brugia malayi Cytochrome P450 family protein 0.0051 0.0119 0.1075
Loa Loa (eye worm) hypothetical protein 0.0042 0.002 0.002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0104 0.0104
Loa Loa (eye worm) MBCTL1 0.0055 0.0177 0.0177
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0061 0.0177
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0 0.5
Echinococcus granulosus chromobox protein 1 0.0079 0.0465 0.0465
Entamoeba histolytica hypothetical protein 0.0042 0.0017 0.0239
Loa Loa (eye worm) hypothetical protein 0.0044 0.0043 0.0043
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0864 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0724 0.0724
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0104 0.0104
Schistosoma mansoni hypothetical protein 0.0041 0.0002 0.0002
Brugia malayi latrophilin 2 splice variant baaae 0.0079 0.0459 0.4139
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0814 0.9393 0.9393
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0095 0.0095
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.122 0.122
Brugia malayi CHE-14 protein 0.0042 0.002 0.0182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0104 0.0104
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0084 0.1804
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.0705 0.6359
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.3459 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.0177 0.1593
Onchocerca volvulus Huntingtin homolog 0.0132 0.1109 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0864 1 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.0177 0.0177
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.002 0.002
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0104 0.0104
Schistosoma mansoni hypothetical protein 0.0042 0.0017 0.0017
Brugia malayi chromobox protein homolog 3 0.0044 0.0043 0.0387

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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 (binding) = 44.6684 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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