Detailed information for compound 1406487

Basic information

Technical information
  • TDR Targets ID: 1406487
  • Name: propan-2-yl 2-[2-(phenylmethyl)quinazolin-4-y l]sulfanylacetate
  • MW: 352.45 | Formula: C20H20N2O2S
  • H donors: 0 H acceptors: 3 LogP: 5.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)CSc1nc(Cc2ccccc2)nc2c1cccc2)C
  • InChi: 1S/C20H20N2O2S/c1-14(2)24-19(23)13-25-20-16-10-6-7-11-17(16)21-18(22-20)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
  • InChiKey: PMWUBZNMXMPBQR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • isopropyl 2-[2-(phenylmethyl)quinazolin-4-yl]sulfanylacetate
  • 2-[[2-(phenylmethyl)-4-quinazolinyl]thio]acetic acid isopropyl ester
  • 2-[[2-(benzyl)quinazolin-4-yl]thio]acetic acid isopropyl ester
  • propan-2-yl 2-[2-(phenylmethyl)quinazolin-4-yl]sulfanylethanoate
  • (2-Benzyl-quinazolin-4-ylsulfanyl)-acetic acid isopropyl ester
  • ZINC01342684
  • MLS000709833
  • SMR000287000
  • ASN 06532644

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prion protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis transmembrane protease serine 3 0.0066 0.2132 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Brugia malayi Carboxylesterase family protein 0.0142 0.647 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.3262 0.5043
Schistosoma mansoni hypothetical protein 0.0038 0.0538 0.0321
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0538 0.0831
Onchocerca volvulus 0.0066 0.2132 0.6536
Mycobacterium ulcerans hypothetical protein 0.0066 0.2132 1
Echinococcus granulosus carboxylesterase 5A 0.0142 0.647 0.6389
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Schistosoma mansoni hypothetical protein 0.0066 0.2132 0.1952
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0224 0.0346
Schistosoma mansoni hypothetical protein 0.0086 0.3262 0.3108
Loa Loa (eye worm) hypothetical protein 0.003 0.0103 0.0159
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0538 0.0321
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.5214 0.806
Schistosoma mansoni hypothetical protein 0.0082 0.305 0.2891
Schistosoma mansoni hypothetical protein 0.0038 0.0538 0.0321
Echinococcus multilocularis Mastin 0.0066 0.2132 0.1952
Leishmania major hypothetical protein, conserved 0.003 0.0103 0.0315
Echinococcus granulosus transmembrane protease serine 3 0.0066 0.2132 0.1952
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0224 0.0346
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0066 0.2132 0.3296
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0066 0.2132 0.1952
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0066 0.2132 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Leishmania major hypothetical protein, conserved 0.0086 0.3262 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.305 0.4714
Brugia malayi Trypsin family protein 0.0066 0.2132 0.3296
Brugia malayi Trypsin family protein 0.0066 0.2132 0.3296
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Echinococcus multilocularis acetylcholinesterase 0.0142 0.647 0.6389
Plasmodium falciparum cysteine repeat modular protein 1 0.0086 0.3262 1
Echinococcus granulosus Mastin 0.0066 0.2132 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Echinococcus granulosus acetylcholinesterase 0.0142 0.647 0.6389
Echinococcus multilocularis enteropeptidase 0.0066 0.2132 0.1952
Loa Loa (eye worm) hypothetical protein 0.0142 0.647 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.5214 0.806
Onchocerca volvulus 0.0066 0.2132 0.6536
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Brugia malayi Trypsin-like protease protein 5 0.0066 0.2132 0.3296
Brugia malayi hypothetical protein 0.0066 0.2132 0.3296
Brugia malayi hypothetical protein 0.003 0.0103 0.0159
Loa Loa (eye worm) acetylcholinesterase 1 0.0142 0.647 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Echinococcus multilocularis GPCR, family 2 0.0038 0.0538 0.0321
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0538 0.0321
Loa Loa (eye worm) hypothetical protein 0.0082 0.305 0.4714
Onchocerca volvulus 0.0066 0.2132 0.6536
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Echinococcus multilocularis glycoprotein Antigen 5 0.0066 0.2132 0.1952
Schistosoma mansoni hypothetical protein 0.0066 0.2132 0.1952
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Loa Loa (eye worm) carboxylesterase 0.0142 0.647 1
Brugia malayi intermediate filament protein 0.0033 0.0224 0.0346
Brugia malayi Kringle domain containing protein 0.0086 0.3262 0.5043
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0086 0.3262 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Loa Loa (eye worm) hypothetical protein 0.012 0.5214 0.806
Loa Loa (eye worm) hypothetical protein 0.0038 0.0538 0.0831
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Loa Loa (eye worm) TK/ROR protein kinase 0.0086 0.3262 0.5043
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0066 0.2132 0.1952
Loa Loa (eye worm) hypothetical protein 0.0066 0.2132 0.3296
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Onchocerca volvulus 0.0086 0.3262 1
Toxoplasma gondii kringle domain-containing protein 0.0086 0.3262 1
Onchocerca volvulus 0.0033 0.0224 0.0685
Onchocerca volvulus 0.0033 0.0224 0.0685
Brugia malayi Trypsin family protein 0.0066 0.2132 0.3296
Schistosoma mansoni hypothetical protein 0.0038 0.0538 0.0321
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0538 0.0831
Loa Loa (eye worm) hypothetical protein 0.0033 0.0224 0.0346
Brugia malayi Protein kinase domain containing protein 0.0086 0.3262 0.5043
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Brugia malayi Trypsin family protein 0.0066 0.2132 0.3296
Brugia malayi Carboxylesterase family protein 0.0142 0.647 1
Echinococcus multilocularis tissue type plasminogen activator 0.0086 0.3262 0.3108
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Echinococcus multilocularis carboxylesterase 5A 0.0142 0.647 0.6389
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0538 0.0321
Echinococcus granulosus enteropeptidase 0.0066 0.2132 0.1952
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0066 0.2132 0.1952
Echinococcus granulosus tissue type plasminogen activator 0.0086 0.3262 0.3108
Loa Loa (eye worm) trypsin family protein 0.0066 0.2132 0.3296
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Echinococcus multilocularis acetylcholinesterase 0.0142 0.647 0.6389
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0538 0.0321
Echinococcus granulosus GPCR family 2 0.0038 0.0538 0.0321
Echinococcus granulosus acetylcholinesterase 0.0142 0.647 0.6389
Loa Loa (eye worm) hypothetical protein 0.0142 0.647 1
Onchocerca volvulus 0.0066 0.2132 0.6536
Onchocerca volvulus 0.0066 0.2132 0.6536
Schistosoma mansoni cercarial elastase (S01 family) 0.0066 0.2132 0.1952
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0224 0.0346
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.3262 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0538 0.0831
Onchocerca volvulus 0.0066 0.2132 0.6536
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Echinococcus granulosus glycoprotein Antigen 5 0.0066 0.2132 0.1952
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0103 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0538 0.0321
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0142 0.647 0.6389
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.5214 0.806
Loa Loa (eye worm) hypothetical protein 0.0032 0.019 0.0293
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0066 0.2132 0.1952

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.452 uM PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1062 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) = 31.6228 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 35.4813 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 Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (binding) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 79.4328 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
Saccharomyces cerevisiae ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.