Detailed information for compound 1723659

Basic information

Technical information
  • TDR Targets ID: 1723659
  • Name: 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfany l-5,6-dimethyl-3H-thieno[3,2-e]pyrimidin-4-on e
  • MW: 362.423 | Formula: C16H14N2O4S2
  • H donors: 3 H acceptors: 4 LogP: 3.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)O)O)CSc1[nH]c(=O)c2c(n1)sc(c2C)C
  • InChi: 1S/C16H14N2O4S2/c1-7-8(2)24-15-13(7)14(22)17-16(18-15)23-6-12(21)9-3-4-10(19)11(20)5-9/h3-5,19-20H,6H2,1-2H3,(H,17,18,22)
  • InChiKey: FBFZQTVPMLIDPV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-5,6-dimethyl-3H-thieno[3,2-e]pyrimidin-4-one
  • 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-5,6-dimethyl-3H-thieno[3,2-e]pyrimidin-4-one
  • 2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]-5,6-dimethyl-3H-thieno[3,2-e]pyrimidin-4-one
  • ZINC02182324
  • A2796/0118142
  • ChemDiv3_002909
  • EU-0076887

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA recognition motif domain containing protein 0.006 0.2536 0.2536
Mycobacterium ulcerans cell division protein FtsZ 0.0085 0.3918 0.5
Brugia malayi Tubulin beta chain 0.0085 0.3918 0.3918
Brugia malayi Tubulin beta chain 0.0111 0.5333 0.5333
Mycobacterium leprae cell division protein FtsZ 0.0085 0.3918 0.5
Echinococcus granulosus tar DNA binding protein 0.006 0.2536 0.2018
Loa Loa (eye worm) hypothetical protein 0.0085 0.3918 0.3918
Loa Loa (eye worm) tubulin alpha 2 0.0111 0.5333 0.5333
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0085 0.3918 0.5
Onchocerca volvulus 0.0111 0.5333 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0111 0.5333 0.2326
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.006 0.2536 0.2536
Loa Loa (eye worm) hypothetical protein 0.0111 0.5333 0.5333
Brugia malayi intermediate filament protein 0.0025 0.0649 0.0649
Trichomonas vaginalis tubulin, putative 0.0111 0.5333 0.2326
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.0649 0.0649
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0111 0.5333 0.2326
Schistosoma mansoni tubulin subunit alpha 0.0085 0.3918 0.3496
Loa Loa (eye worm) tubulin alpha 2 0.0111 0.5333 0.5333
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.0649 0.0649
Loa Loa (eye worm) hypothetical protein 0.0025 0.0624 0.0624
Trichomonas vaginalis tubulin alpha chain, putative 0.0111 0.5333 0.2326
Echinococcus granulosus tubulin delta chain 0.0085 0.3918 0.3496
Loa Loa (eye worm) RNA binding protein 0.006 0.2536 0.2536
Schistosoma mansoni tar DNA-binding protein 0.006 0.2536 0.2018
Loa Loa (eye worm) tubulin beta chain 0.0085 0.3918 0.3918
Schistosoma mansoni tar DNA-binding protein 0.006 0.2536 0.2018
Echinococcus multilocularis tar DNA binding protein 0.006 0.2536 0.2018
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0111 0.5333 0.2326
Brugia malayi RNA binding protein 0.006 0.2536 0.2536
Trichomonas vaginalis tubulin, putative 0.0111 0.5333 0.2326
Loa Loa (eye worm) tubulin alpha-3 chain 0.0085 0.3918 0.3918
Schistosoma mansoni tubulin subunit beta 0.0085 0.3918 0.3496
Echinococcus multilocularis tubulin delta chain 0.0085 0.3918 0.3496
Brugia malayi Cell division protein ftsZ 0.0085 0.3918 0.3918
Loa Loa (eye worm) hypothetical protein 0.0025 0.0649 0.0649
Schistosoma mansoni tubulin subunit delta 0.0085 0.3918 0.3496
Schistosoma mansoni tar DNA-binding protein 0.006 0.2536 0.2018
Brugia malayi Tubulin alpha chain 0.0085 0.3918 0.3918
Schistosoma mansoni tar DNA-binding protein 0.006 0.2536 0.2018
Loa Loa (eye worm) intermediate filament protein 0.0025 0.0649 0.0649
Treponema pallidum cell division protein FtsZ 0.0085 0.3918 0.5
Loa Loa (eye worm) TAR-binding protein 0.006 0.2536 0.2536
Trichomonas vaginalis tubulin alpha chain, putative 0.0111 0.5333 0.2326
Trypanosoma brucei alpha tubulin, putative 0.0111 0.5333 0.2326
Schistosoma mansoni tar DNA-binding protein 0.006 0.2536 0.2018
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0111 0.5333 0.5333
Trichomonas vaginalis tubulin beta chain, putative 0.0111 0.5333 0.2326
Brugia malayi TAR-binding protein 0.006 0.2536 0.2536
Mycobacterium tuberculosis Cell division protein FtsZ 0.0085 0.3918 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 0.33 degrees C Binding affinity at human recombinant ARTD7 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells assessed as thermal stability shift by differential scanning fluorimetry ChEMBL. 22823910
Delta Tm (binding) = 1.63 degrees C Binding affinity at human recombinant ARTD8 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells assessed as thermal stability shift by differential scanning fluorimetry ChEMBL. 22823910
IC50 (binding) = 43 uM Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay ChEMBL. 25581017
Inhibition (binding) = 25 % Inhibition of KLF10 (unknown origin) binding to DNA at 8 uM incubated for 4 hrs followed by biotin-labeled probes addition and incubated for another 1 hr by electromobility gel shift assay ChEMBL. 25581017
Inhibition (binding) = 83 % Inhibition of KLF10 (unknown origin) binding to DNA at 50 uM incubated for 4 hrs followed by biotin-labeled probes addition and incubated for another 1 hr by electromobility gel shift assay ChEMBL. 25581017
Inhibition (binding) = 85.9 % Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity at 100 uM after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay ChEMBL. 25581017

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

2 literature references were collected for this gene.

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