Detailed information for compound 1439614

Basic information

Technical information
  • TDR Targets ID: 1439614
  • Name: N-[2-[4-oxo-2-(2-oxo-2-phenylethyl)sulfanylqu inazolin-3-yl]ethyl]acetamide
  • MW: 381.448 | Formula: C20H19N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)cccc2
  • InChi: 1S/C20H19N3O3S/c1-14(24)21-11-12-23-19(26)16-9-5-6-10-17(16)22-20(23)27-13-18(25)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,24)
  • InChiKey: SKDDWIFTYCOJLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[4-oxo-2-(2-oxo-2-phenyl-ethyl)sulfanyl-quinazolin-3-yl]ethyl]acetamide
  • N-[2-[4-oxo-2-[(2-oxo-2-phenylethyl)thio]-3-quinazolinyl]ethyl]acetamide
  • N-[2-[4-keto-2-[(2-keto-2-phenyl-ethyl)thio]quinazolin-3-yl]ethyl]acetamide
  • N-[2-[4-oxo-2-(2-oxo-2-phenyl-ethyl)sulfanyl-quinazolin-3-yl]ethyl]ethanamide
  • Oprea1_712447
  • EU-0061324
  • IDI1_006626
  • MLS000095258
  • N-{2-[4-oxo-2-[(2-oxo-2-phenylethyl)thio]quinazolin-3(4H)-yl]ethyl}acetamide
  • SMR000030812
  • ChemDiv2_007911

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor 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 neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni gliotactin 0.0087 0.0539 0.0539
Echinococcus granulosus carboxylesterase 5A 0.0515 0.597 0.597
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Loa Loa (eye worm) carboxylesterase 0.0087 0.0539 0.0902
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Echinococcus multilocularis acetylcholinesterase 0.0515 0.597 0.597
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0087 0.0539 1
Loa Loa (eye worm) carboxylesterase 0.0515 0.597 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0087 0.0539 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0283 0.3017 0.5054
Onchocerca volvulus 0.0087 0.0539 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0087 0.0539 0.0539
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0087 0.0539 0.0539
Echinococcus multilocularis BC026374 protein (S09 family) 0.0087 0.0539 0.0539
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0515 0.597 0.597
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Echinococcus granulosus neuropeptide receptor A26 0.056 0.6539 0.6539
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0087 0.0539 0.5
Echinococcus multilocularis neuropeptide s receptor 0.056 0.6539 0.6539
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0087 0.0539 0.0539
Echinococcus granulosus para nitrobenzyl esterase 0.0087 0.0539 0.0539
Brugia malayi follicle stimulating hormone receptor 0.0283 0.3017 0.5054
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0087 0.0539 0.0539
Schistosoma mansoni neuroligin 3 (S09 family) 0.0087 0.0539 0.0539
Echinococcus multilocularis acetylcholinesterase 0.0515 0.597 0.597
Loa Loa (eye worm) hypothetical protein 0.0515 0.597 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0515 0.597 0.597
Onchocerca volvulus 0.0087 0.0539 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0087 0.0539 0.0539
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0087 0.0539 0.0902
Brugia malayi Carboxylesterase family protein 0.0087 0.0539 0.0902
Echinococcus multilocularis neuropeptide receptor A26 0.056 0.6539 0.6539
Schistosoma mansoni BC026374 protein (S09 family) 0.0087 0.0539 0.0539
Brugia malayi Carboxylesterase family protein 0.0087 0.0539 0.0902
Onchocerca volvulus 0.0087 0.0539 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Onchocerca volvulus 0.0087 0.0539 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0515 0.597 1
Schistosoma mansoni acetylcholinesterase 0.0087 0.0539 0.0539
Echinococcus multilocularis neuroligin 0.0087 0.0539 0.0539
Echinococcus granulosus neuroligin 0.0087 0.0539 0.0539
Mycobacterium ulcerans carboxylesterase, LipT 0.0087 0.0539 1
Onchocerca volvulus 0.0087 0.0539 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0539 0.0902
Echinococcus granulosus BC026374 protein S09 family 0.0087 0.0539 0.0539
Echinococcus granulosus neuropeptide s receptor 0.056 0.6539 0.6539
Brugia malayi Carboxylesterase family protein 0.0515 0.597 1
Echinococcus multilocularis carboxylesterase 5A 0.0515 0.597 0.597
Brugia malayi Carboxylesterase family protein 0.0087 0.0539 0.0902
Loa Loa (eye worm) hypothetical protein 0.0515 0.597 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0087 0.0539 0.5
Brugia malayi Carboxylesterase family protein 0.0515 0.597 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0087 0.0539 0.0539
Echinococcus granulosus acetylcholinesterase 0.0515 0.597 0.597
Mycobacterium tuberculosis Carboxylesterase LipT 0.0087 0.0539 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Brugia malayi Carboxylesterase family protein 0.0087 0.0539 0.0902
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0 0.5
Brugia malayi hypothetical protein 0.0087 0.0539 0.0902

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0033 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) = 0.0126 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2332 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) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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