Detailed information for compound 871016

Basic information

Technical information
  • TDR Targets ID: 871016
  • Name: 2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-qu inazolin-4-one
  • MW: 274.361 | Formula: C13H10N2OS2
  • H donors: 1 H acceptors: 1 LogP: 2.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1[nH]c2ccccc2c(=O)n1Cc1cccs1
  • InChi: 1S/C13H10N2OS2/c16-12-10-5-1-2-6-11(10)14-13(17)15(12)8-9-4-3-7-18-9/h1-7H,8H2,(H,14,17)
  • InChiKey: UOPGKGRKHBIOKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-thienylmethyl)-2-thioxo-1H-quinazolin-4-one
  • ZINC00425222
  • IVK/4035902
  • Oprea1_773921
  • 3-(2-thienylmethyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
  • MLS000574730
  • SMR000196159

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.006 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Leishmania major hypothetical protein, conserved 0.0288 0.6615 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.006 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0288 0.6615 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0405 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.006 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0288 0.6615 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0345 0.8268 0.8268
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0405 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.006 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.006 0 0.5
Schistosoma mansoni lipoxygenase 0.0179 0.3441 0.3441
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0345 0.8268 0.8268
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0282 0.6425 0.6425
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.006 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0405 1 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.006 0 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0345 0.8268 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0405 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0405 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0282 0.6425 0.6425
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.006 0 0.5
Schistosoma mansoni lipoxygenase 0.0282 0.6425 0.6425
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0345 0.8268 0.8268
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0405 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0405 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.006 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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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