Detailed information for compound 1319215

Basic information

Technical information
  • TDR Targets ID: 1319215
  • Name: N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanyl acetamide
  • MW: 277.342 | Formula: C13H15N3O2S
  • H donors: 2 H acceptors: 4 LogP: 1.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCNC(=O)CSc1ncnc2c1cccc2
  • InChi: 1S/C13H15N3O2S/c17-7-3-6-14-12(18)8-19-13-10-4-1-2-5-11(10)15-9-16-13/h1-2,4-5,9,17H,3,6-8H2,(H,14,18)
  • InChiKey: XJJAVFAFSKEKHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanyl-acetamide
  • N-(3-hydroxypropyl)-2-(4-quinazolinylthio)acetamide
  • N-(3-hydroxypropyl)-2-(quinazolin-4-ylthio)acetamide
  • N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanyl-ethanamide
  • SDCCGMLS-0010255.P002
  • ZINC02699380
  • MLS000043696
  • SMR000020708

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0841 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0841 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0841 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9706 0.9704
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0841 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.4088 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0841 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.2303 0.2246
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9706 0.9704
Schistosoma mansoni bromodomain containing protein 0.0076 0.4425 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni hypothetical protein 0.0025 0.041 0.0774
Brugia malayi Bromodomain containing protein 0.0091 0.5528 0.5528
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.059 0.1287
Loa Loa (eye worm) hypothetical protein 0.0046 0.208 0.2021
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.185 0.4427
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.059 0.1287
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.185 0.4427
Brugia malayi MH2 domain containing protein 0.0144 0.9706 0.9706
Echinococcus granulosus zinc finger protein 0.0024 0.0311 0.0592
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.041 0.0339
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.4088 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.059 0.1188
Brugia malayi PHD-finger family protein 0.003 0.0813 0.0813
Loa Loa (eye worm) hypothetical protein 0.003 0.0841 0.0773
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0841 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0841 0.5
Brugia malayi hypothetical protein 0.003 0.0841 0.0841
Loa Loa (eye worm) hypothetical protein 0.0052 0.2483 0.2427
Brugia malayi Bromodomain containing protein 0.0046 0.2073 0.2073
Echinococcus multilocularis zinc finger protein 0.0024 0.0311 0.0592
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0131 0.0058
Onchocerca volvulus Huntingtin homolog 0.0148 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0841 0.5
Schistosoma mansoni zinc finger protein 0.0024 0.0311 0.0546
Loa Loa (eye worm) hypothetical protein 0.0085 0.5125 0.5089
Loa Loa (eye worm) hypothetical protein 0.0148 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (binding) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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

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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