Detailed information for compound 1585865

Basic information

Technical information
  • TDR Targets ID: 1585865
  • Name: 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxad iazol-2-yl]sulfanyl]-N,N-dimethylacetamide
  • MW: 321.352 | Formula: C14H15N3O4S
  • H donors: 0 H acceptors: 3 LogP: 1.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C)C)CSc1nnc(o1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C14H15N3O4S/c1-17(2)13(18)7-22-14-16-15-12(21-14)6-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3
  • InChiKey: COYHHJMAGVRMRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethyl-acetamide
  • 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]thio]-N,N-dimethylacetamide
  • 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]thio]-N,N-dimethyl-acetamide
  • 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethyl-ethanamide
  • MLS000709719
  • SMR000286586
  • ZINC01378627
  • ASN 06346965

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei unspecified product 0.0016 0.047 0.1551
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Brugia malayi polk-prov protein 0.0007 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0205 0.9369 1
Echinococcus granulosus roundabout 2 0.0017 0.0496 0.0529
Entamoeba histolytica protein kinase, putative 0.0064 0.2742 1
Echinococcus granulosus geminin 0.0205 0.9369 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0812 0.2821
Loa Loa (eye worm) hypothetical protein 0.0011 0.0208 0.0208
Brugia malayi RasGEF domain containing protein 0.0008 0.0073 0.0073
Echinococcus multilocularis ras GTP exchange factor 0.0008 0.0073 0.0078
Trichomonas vaginalis AGC family protein kinase 0.0064 0.2742 0.7611
Echinococcus multilocularis dna polymerase eta 0.0023 0.0812 0.0866
Trypanosoma cruzi hypothetical protein 0.0008 0.0073 0.0073
Brugia malayi Fibronectin type III domain containing protein 0.0011 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0812 0.0866
Brugia malayi hypothetical protein 0.0011 0.0208 0.0208
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0218 0.0218
Onchocerca volvulus 0.0008 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0011 0.0208 0.0208
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0208 0.0208
Brugia malayi DIX domain containing protein 0.0011 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0011 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.0011 0.0218 0.0218
Schistosoma mansoni dep domain containing protein 0.0011 0.0218 0.0233
Giardia lamblia DINP protein human, muc B family 0.0023 0.0812 0.2151
Echinococcus granulosus dna polymerase kappa 0.0023 0.0812 0.0866
Schistosoma mansoni dishevelled 0.0011 0.0218 0.0233
Onchocerca volvulus 0.0011 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0011 0.0218 0.0218
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0218 0.0233
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0208 0.0222
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0014 0.0369 0.0394
Loa Loa (eye worm) hypothetical protein 0.0011 0.0208 0.0208
Entamoeba histolytica protein kinase domain containing protein 0.0064 0.2742 1
Loa Loa (eye worm) AUR protein kinase 0.0064 0.2742 0.2742
Loa Loa (eye worm) AUR protein kinase 0.0064 0.2742 0.2742
Toxoplasma gondii hypothetical protein 0.0011 0.0218 0.0614
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0082 0.358 0.358
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0812 0.2821
Giardia lamblia Aurora kinase 0.0064 0.2742 0.7624
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0812 0.2821
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0064 0.2742 0.2927
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0812 0.2107
Schistosoma mansoni DNA polymerase eta 0.0023 0.0812 0.0866
Leishmania major protein kinase, putative 0.0064 0.2742 1
Echinococcus multilocularis rap guanine nucleotide exchange factor 6 0.0008 0.0073 0.0078
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0073 0.0078
Echinococcus multilocularis son of sevenless 1 0.0008 0.0073 0.0078
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0082 0.358 0.3821
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0218 0.0233
Trypanosoma cruzi aurora B kinase, putative 0.0064 0.2742 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0812 0.2821
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0812 0.2107
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0218 0.0233
Brugia malayi Protein kinase domain containing protein 0.0082 0.358 0.358
Trichomonas vaginalis AGC family protein kinase 0.0064 0.2742 0.7611
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0073 0.0078
Echinococcus multilocularis neuroglian 0.0013 0.0334 0.0357
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0812 0.0866
Loa Loa (eye worm) RasGEF domain-containing protein 0.0008 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0011 0.0218 0.0218
Echinococcus multilocularis Protein son of sevenless 0.0008 0.0073 0.0078
Echinococcus multilocularis roundabout 2 0.0017 0.0496 0.0529
Trichomonas vaginalis AGC family protein kinase 0.0064 0.2742 0.7611
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0171 0.7768 0.7768
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0064 0.2742 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0208 0.0222
Brugia malayi serine/threonine kinase 12 0.0064 0.2742 0.2742
Loa Loa (eye worm) TTK protein kinase 0.0082 0.358 0.358
Brugia malayi RasGEF domain containing protein 0.0008 0.0073 0.0073
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Echinococcus multilocularis Immunoglobulin 0.0011 0.0208 0.0222
Echinococcus granulosus son of sevenless 1 0.0008 0.0073 0.0078
Loa Loa (eye worm) hypothetical protein 0.0014 0.0369 0.0369
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0208 0.0222
Loa Loa (eye worm) RasGEF domain-containing protein 0.0008 0.0073 0.0073
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0008 0.0073 0.0073
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0812 0.5
Brugia malayi N-terminal motif family protein 0.0008 0.0073 0.0073
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0812 0.2821
Schistosoma mansoni cell adhesion molecule 0.0014 0.0369 0.0394
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0218 0.0233
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0812 0.0866
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0218 0.0218
Onchocerca volvulus Tyrosine kinase homolog 0.0159 0.7237 0.7237
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0073 0.0078
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0218 0.0233
Trypanosoma cruzi hypothetical protein 0.0008 0.0073 0.0073
Echinococcus multilocularis aurora kinase A 0.0064 0.2742 0.2927
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Brugia malayi N-terminal motif family protein 0.0008 0.0073 0.0073
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.047 0.1551
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0208 0.0208
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0812 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.2742 0.2927
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0008 0.0073 0.0078
Echinococcus granulosus neuroglian 0.0013 0.0334 0.0357
Leishmania major DNA polymerase eta, putative 0.0023 0.0812 0.2821
Loa Loa (eye worm) hypothetical protein 0.0017 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.0008 0.0073 0.0073
Echinococcus granulosus Protein son of sevenless 0.0008 0.0073 0.0078
Loa Loa (eye worm) AUR protein kinase 0.0064 0.2742 0.2742
Brugia malayi RasGEF domain containing protein 0.0008 0.0073 0.0073
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0812 0.0866
Brugia malayi Immunoglobulin I-set domain containing protein 0.0171 0.7768 0.7768
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0218 0.0233
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0218 0.0233
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.358 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0218 0.0218
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0812 0.2768
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0064 0.2742 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0049 0.0049
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0812 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Entamoeba histolytica protein kinase , putative 0.0064 0.2742 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0064 0.2742 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0218 0.0233
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0812 0.0866
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0064 0.2742 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0812 0.2821
Brugia malayi serine/threonine-protein kinase 6 0.0064 0.2742 0.2742
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.047 0.1551
Schistosoma mansoni nephrin 0.0013 0.0334 0.0357
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0082 0.358 0.3821
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.047 0.1551
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0812 0.0812
Loa Loa (eye worm) RasGEF domain-containing protein 0.0008 0.0073 0.0073
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Trypanosoma brucei unspecified product 0.0023 0.0812 0.2821
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Schistosoma mansoni tyrosine kinase 0.0007 0.0045 0.0048
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0218 0.0233
Echinococcus multilocularis geminin 0.0205 0.9369 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0218 0.0218
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0218 0.0218
Echinococcus granulosus rap guanine nucleotide exchange factor 6 0.0008 0.0073 0.0078
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0082 0.358 0.3821
Echinococcus multilocularis rap guanine nucleotide exchange factor 1 0.0008 0.0073 0.0078
Trichomonas vaginalis AGC family protein kinase 0.0064 0.2742 0.7611
Brugia malayi hypothetical protein 0.0011 0.0218 0.0218
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Schistosoma mansoni dishevelled 0.0011 0.0218 0.0233
Toxoplasma gondii aurora kinase 0.0064 0.2742 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0812 0.0866
Trypanosoma brucei aurora B kinase 0.0064 0.2742 1
Echinococcus granulosus ras GTP exchange factor 0.0008 0.0073 0.0078
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Echinococcus granulosus Immunoglobulin 0.0011 0.0208 0.0222
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0064 0.2742 1
Trypanosoma brucei unspecified product 0.0016 0.047 0.1551
Echinococcus granulosus defective proboscis extension response 0.0011 0.0208 0.0222
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0064 0.2742 0.2927
Schistosoma mansoni vesicular amine transporter 0.0011 0.0208 0.0222
Schistosoma mansoni protein kinase 0.0064 0.2742 0.2927
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0218 0.0233
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0007 0.0055 0.0059
Brugia malayi hypothetical protein 0.0011 0.0218 0.0218
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0218 0.0233
Echinococcus multilocularis Immunoglobulin 0.0011 0.0208 0.0222
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0812 0.0812
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0218 0.0218
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0812 0.0812
Giardia lamblia Kinase, TTK 0.0082 0.358 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0053 0.0057
Echinococcus granulosus aurora kinase A 0.0064 0.2742 0.2927
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Loa Loa (eye worm) hypothetical protein 0.0008 0.0073 0.0073
Leishmania major DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0812 0.2821
Echinococcus granulosus rap guanine nucleotide exchange factor 1 0.0008 0.0073 0.0078
Loa Loa (eye worm) hypothetical protein 0.0017 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.0007 0.0053 0.0053
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0008 0.0073 0.0073
Brugia malayi serine/threonine protein kinase 6 0.0064 0.2742 0.2742
Echinococcus granulosus twitchin 0.0014 0.0383 0.0409
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0218 0.0233
Loa Loa (eye worm) hypothetical protein 0.0011 0.0208 0.0208
Entamoeba histolytica protein kinase, putative 0.0064 0.2742 1
Schistosoma mansoni ras GTP exchange factor 0.0008 0.0073 0.0078
Schistosoma mansoni hypothetical protein 0.0205 0.9369 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0218 0.0233
Loa Loa (eye worm) hypothetical protein 0.0023 0.0812 0.0812
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.358 1
Onchocerca volvulus 0.0156 0.7065 0.7065

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1582 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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) 17.7828 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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