Detailed information for compound 1442028

Basic information

Technical information
  • TDR Targets ID: 1442028
  • Name: (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3] benzothiazol-2-yl)methyl 4-(benzoylamino)benz oate
  • MW: 459.517 | Formula: C25H21N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1)OCc1cc(=O)n2c(n1)sc1c2CCCC1
  • InChi: 1S/C25H21N3O4S/c29-22-14-19(27-25-28(22)20-8-4-5-9-21(20)33-25)15-32-24(31)17-10-12-18(13-11-17)26-23(30)16-6-2-1-3-7-16/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,26,30)
  • InChiKey: FRPHDSAUZJMFHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(oxo-phenylmethyl)amino]benzoic acid (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl ester
  • 4-(benzoylamino)benzoic acid (4-keto-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl ester
  • (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(phenylcarbonylamino)benzoate
  • NCGC00130675-01
  • G357-2492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Echinococcus multilocularis muscleblind protein 0.0172 0.1682 0.1682
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0412 1
Schistosoma mansoni alpha-glucosidase 0.0143 0.1319 0.1319
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9905 0.9905
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.003 0.003
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.1607 0.1607
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0412 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0412 0.0412
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0122 0.0122
Echinococcus multilocularis muscleblind protein 1 0.0172 0.1682 0.1682
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.0039 0.003 0.003
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0412 0.0412
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0122 0.0122
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.1607 0.1607
Trypanosoma brucei glucosidase, putative 0.0037 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 0.1607 0.1607
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0412 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 0.1682 0.1682
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0122 0.0122
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0057 0.0256 0.0256
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 0.1607 0.1607
Echinococcus granulosus muscleblind protein 0.0172 0.1682 0.1682
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0122 0.0122
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1335 0.1335
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0256 0.0256
Echinococcus multilocularis protein will die slowly 0.0841 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0122 0.0122
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1335 0.1335
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0122 0.0122
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0122 0.0122
Brugia malayi MH2 domain containing protein 0.0144 0.1335 0.1335
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0412 0.5
Trichomonas vaginalis WD repeat domain, putative 0.0841 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0256 0.0256
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0412 1
Schistosoma mansoni alpha-glucosidase 0.0143 0.1319 0.1319
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0412 0.0412
Echinococcus granulosus protein will die slowly 0.0841 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0256 0.0256
Onchocerca volvulus 0.0841 1 1
Loa Loa (eye worm) WD40 repeat protein 0.0841 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9905 0.9905
Schistosoma mansoni hypothetical protein 0.0841 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0412 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0122 0.0122
Brugia malayi Glycosyl hydrolases family 31 protein 0.0166 0.1607 0.1607
Schistosoma mansoni hypothetical protein 0.0039 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0172 0.1682 0.1682
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9905 0.9905
Brugia malayi Muscleblind-like protein 0.0172 0.1682 0.1682

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 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) 1.122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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