Detailed information for compound 1430448

Basic information

Technical information
  • TDR Targets ID: 1430448
  • Name: 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4- d][1,3]thiazol-2-yl)amino]-N-[(3-methoxypheny l)methyl]-4-methylbenzamide
  • MW: 445.555 | Formula: C21H23N3O4S2
  • H donors: 2 H acceptors: 3 LogP: 2.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1ccc(c(c1)NC1=NC2C(S1)CS(=O)(=O)C2)C
  • InChi: 1S/C21H23N3O4S2/c1-13-6-7-15(20(25)22-10-14-4-3-5-16(8-14)28-2)9-17(13)23-21-24-18-11-30(26,27)12-19(18)29-21/h3-9,18-19H,10-12H2,1-2H3,(H,22,25)(H,23,24)
  • InChiKey: CLTKAVROGPMJGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-4-methyl-benzamide
  • 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-4-methylbenzamide
  • 3-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-(3-methoxybenzyl)-4-methyl-benzamide
  • 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-4-methyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Escherichia coli O157:H7 Shiga toxin 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
Schistosoma mansoni katanin P80 subunit Shiga toxin   89 aa 72 aa 23.6 %
Trichomonas vaginalis coatomer beta subunit, putative Shiga toxin   89 aa 87 aa 27.6 %
Schistosoma japonicum Katanin p80 WD40-containing subunit B1, putative Shiga toxin   89 aa 72 aa 23.6 %
Echinococcus multilocularis imidazolonepropionase Shiga toxin   89 aa 94 aa 26.6 %
Echinococcus granulosus imidazolonepropionase Shiga toxin   89 aa 94 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.5 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.5 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.5 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Trypanosoma brucei unspecified product 0.0023 0.5 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.5 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 7.9805 um PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 31.6228 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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

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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