Detailed information for compound 1229209

Basic information

Technical information
  • TDR Targets ID: 1229209
  • Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(3-met hoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacet amide
  • MW: 419.521 | Formula: C18H21N5O3S2
  • H donors: 1 H acceptors: 4 LogP: 2.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCn1c(SCC(=O)Nc2nnc(s2)CC)nc2c(c1=O)cccc2
  • InChi: 1S/C18H21N5O3S2/c1-3-15-21-22-17(28-15)20-14(24)11-27-18-19-13-8-5-4-7-12(13)16(25)23(18)9-6-10-26-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,22,24)
  • InChiKey: FDQBEVRMWJRWQV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(3-methoxypropyl)-4-oxo-quinazolin-2-yl]sulfanyl-acetamide
  • N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(3-methoxypropyl)-4-oxo-2-quinazolinyl]thio]acetamide
  • N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-keto-3-(3-methoxypropyl)quinazolin-2-yl]thio]acetamide
  • N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(3-methoxypropyl)-4-oxo-quinazolin-2-yl]sulfanyl-ethanamide
  • N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[3-(3-methoxy-propyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetamide
  • SMR000118713
  • ASN 03795321
  • ZINC04160912
  • MLS000121300

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei carbonic anhydrase-like protein 0.015 0.5474 0.5
Schistosoma mansoni hypothetical protein 0.0056 0.0033 0.0033
Schistosoma mansoni carbonic anhydrase-related 0.0056 0.0033 0.0033
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.015 0.5474 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0033 0.0061
Toxoplasma gondii hypothetical protein 0.0056 0.0033 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.252 0.5
Echinococcus granulosus carbonic anhydrase 0.0056 0.0033 0.0061
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.015 0.5474 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0056 0.0033 0.0061
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.5474 0.5474
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.252 0.5
Plasmodium falciparum carbonic anhydrase 0.0056 0.0033 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0056 0.0033 0.0061
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0056 0.0033 0.0061
Echinococcus granulosus carbonic anhydrase 0.0056 0.0033 0.0061
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0229 1 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0056 0.0033 0.0061
Echinococcus multilocularis carbonic anhydrase 0.0056 0.0033 0.0061
Loa Loa (eye worm) hypothetical protein 0.0056 0.0033 0.0061
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0056 0.0033 0.0061
Schistosoma mansoni carbonic anhydrase-related 0.0056 0.0033 0.0033
Echinococcus multilocularis carbonic anhydrase 0.0056 0.0033 0.0061
Echinococcus granulosus carbonic anhydrase 0.0056 0.0033 0.0061
Schistosoma mansoni carbonic anhydrase 0.0229 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.015 0.5474 1
Schistosoma mansoni carbonic anhydrase-related 0.0056 0.0033 0.0033
Schistosoma mansoni carbonic anhydrase 0.0056 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0056 0.0033 0.0061
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.015 0.5474 1
Echinococcus multilocularis carbonic anhydrase 0.0056 0.0033 0.0061
Echinococcus multilocularis carbonic anhydrase II 0.015 0.5474 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.015 0.5474 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.015 0.5474 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0056 0.0033 0.0061
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.013 0.4301 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.5474 0.5474
Leishmania major carbonic anhydrase family protein, putative 0.0229 1 1
Mycobacterium ulcerans carbonic anhydrase 0.0229 1 1
Echinococcus granulosus carbonic anhydrase II 0.015 0.5474 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 100 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 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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