Detailed information for compound 838362

Basic information

Technical information
  • TDR Targets ID: 838362
  • Name: 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-y lpyrimidin-5-yl)ethanone
  • MW: 313.417 | Formula: C17H19N3OS
  • H donors: 0 H acceptors: 3 LogP: 3.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(nc(c1C(=O)C)N1CCCC1)c1ccccc1
  • InChi: 1S/C17H19N3OS/c1-12(21)14-16(20-10-6-7-11-20)18-15(19-17(14)22-2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3
  • InChiKey: XTJRMLAYKWEMFA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-methylsulfanyl-2-phenyl-6-pyrrolidin-1-yl-pyrimidin-5-yl)ethanone
  • 1-[4-(methylthio)-2-phenyl-6-1-pyrrolidinyl-5-pyrimidinyl]ethanone
  • 1-[4-(methylthio)-2-phenyl-6-pyrrolidin-1-yl-pyrimidin-5-yl]ethanone
  • SMR000069721
  • BIM-0021478.P001
  • ZINC00243337
  • 1-[4-(methylthio)-2-phenyl-6-(1-pyrrolidinyl)-5-pyrimidinyl]ethanone
  • MLS000060856
  • CBMicro_021687

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 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 mexicana myo-inositol-1(or 4)-monophosphatase 1, putative 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
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, 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
Schistosoma mansoni inositol monophosphatase 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
Mycobacterium ulcerans extragenic suppressor protein SuhB 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 granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-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
Entamoeba histolytica myo-inositol monophosphatase, putative 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
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, 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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 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
Trichomonas vaginalis inositol monophosphatase, putative 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
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 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
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 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0984 0.2509
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.1374 0.2535
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1686 1
Loa Loa (eye worm) inositol-1 0.0045 0.1686 0.4297
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.1686 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2904 0.2904
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.2129 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1686 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.3923 0.3923
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2904 0.7403
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.3923 0.3923
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.1686 0.4297
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1701 0.1701
Giardia lamblia DINP protein human, muc B family 0.0019 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1686 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2904 0.2904
Loa Loa (eye worm) hypothetical protein 0.005 0.2035 0.5187
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2904 0.2904
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1686 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1701 0.1701
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2035 0.5187
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.2129 0.2129
Echinococcus multilocularis geminin 0.0169 1 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.1686 0.1686
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.2129 0.2129
Brugia malayi Probable ClpP-like protease 0.0078 0.3923 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1701 0.4337
Loa Loa (eye worm) RNA binding protein 0.0063 0.2904 0.7403
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1701 0.1701
Brugia malayi RNA binding protein 0.0063 0.2904 0.7403
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2904 0.7403
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 0.5
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2904 0.7403
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.3923 0.3923
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.1686 0.1686
Schistosoma mansoni hypothetical protein 0.0169 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1686 0.1686
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1686 0.3447
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.3923 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1701 0.1701
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1686 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1686 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.3923 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2904 0.2904
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.3923 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.3923 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.2129 0.4744
Loa Loa (eye worm) hypothetical protein 0.0078 0.3923 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.2129 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1686 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2904 0.2904
Brugia malayi TAR-binding protein 0.0063 0.2904 0.7403
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1701 0.1701
Brugia malayi Inositol-1 0.0045 0.1686 0.4297
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1701 0.1701
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1701 0.4337
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2904 0.2904
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2035 0.5187
Echinococcus granulosus tar DNA binding protein 0.0063 0.2904 0.2904
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0984 0.2509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1701 0.1701
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2035 0.5187
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1686 0.1686
Schistosoma mansoni hypothetical protein 0.0034 0.0984 0.0984
Schistosoma mansoni hypothetical protein 0.0169 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.3923 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.1374 0.6457

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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 Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 35.4813 uM PubChem BioAssay. qHTS for Antagonists 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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