Detailed information for compound 1352227

Basic information

Technical information
  • TDR Targets ID: 1352227
  • Name: 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyr imidin-2-yl]sulfanyl-N-phenylpropanamide
  • MW: 456.581 | Formula: C22H24N4O3S2
  • H donors: 2 H acceptors: 5 LogP: 4.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(Sc1ncc(c(n1)N)S(=O)(=O)c1ccc(cc1)C(C)C)C)Nc1ccccc1
  • InChi: 1S/C22H24N4O3S2/c1-14(2)16-9-11-18(12-10-16)31(28,29)19-13-24-22(26-20(19)23)30-15(3)21(27)25-17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27)(H2,23,24,26)
  • InChiKey: XFVMFGNKIYYPLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-amino-5-(4-isopropylphenyl)sulfonyl-pyrimidin-2-yl]sulfanyl-N-phenyl-propanamide
  • 2-[[4-amino-5-(4-isopropylphenyl)sulfonyl-2-pyrimidinyl]thio]-N-phenylpropanamide
  • 2-[[4-amino-5-(4-isopropylphenyl)sulfonyl-pyrimidin-2-yl]thio]-N-phenyl-propionamide
  • 2-[4-amino-5-(4-propan-2-ylphenyl)sulfonyl-pyrimidin-2-yl]sulfanyl-N-phenyl-propanamide
  • E682-0067
  • NCGC00124278-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni lamin 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
Echinococcus multilocularis 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
Loa Loa (eye worm) hypothetical protein 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
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 multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Intermediate filament tail domain containing 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
Echinococcus granulosus lamin 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
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis lamin dm0 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 Lamin-C, putative 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 mansoni lamin 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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 expressed 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
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 MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8242 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0432 0.3374
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0085 0.0679 0.0806
Echinococcus multilocularis lamin 0.0033 0.0153 0.0166
Echinococcus multilocularis lamin dm0 0.0033 0.0153 0.0166
Brugia malayi MH2 domain containing protein 0.0144 0.128 1
Echinococcus multilocularis musashi 0.0033 0.0153 0.0166
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0085 0.0679 0.5
Plasmodium vivax geranylgeranyltransferase, putative 0.0085 0.0679 0.5
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0085 0.0679 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0153 0.1193
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0085 0.0679 0.0806
Trypanosoma cruzi squalene monooxygenase, putative 0.028 0.2656 0.2121
Loa Loa (eye worm) hypothetical protein 0.0033 0.0153 0.1193
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0085 0.0679 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0016 0.0126
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0085 0.0679 0.5304
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0085 0.0679 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0679 0.5304
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0085 0.0679 0.5
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0085 0.0679 0.5
Echinococcus granulosus lamin 0.0033 0.0153 0.0166
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0085 0.0679 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.1007 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0239 0.1871
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0085 0.0679 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0432 0.3374
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0153 0.1193
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0085 0.0679 0.5304
Onchocerca volvulus 0.0033 0.0153 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.128 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0085 0.0679 0.5304
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0085 0.0679 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0153 0.0166
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.1146
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0085 0.0679 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0239 0.0271
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.128 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0016 0.0126
Echinococcus granulosus intermediate filament protein 0.0033 0.0153 0.0166
Onchocerca volvulus 0.0033 0.0153 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8242 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0432 0.3374
Leishmania major squalene monooxygenase-like protein 0.028 0.2656 0.2336
Trypanosoma cruzi lanosterol synthase, putative 0.1007 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0679 0.5304
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0085 0.0679 0.0806
Plasmodium falciparum geranylgeranyltransferase, putative 0.0085 0.0679 0.5
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0085 0.0679 0.5
Trypanosoma cruzi squalene monooxygenase, putative 0.028 0.2656 0.2121
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0153 0.1193
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.0085 0.0679 0.5
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0085 0.0679 0.0806
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0085 0.0679 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8242 1
Brugia malayi intermediate filament protein 0.0033 0.0153 0.1193
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0085 0.0679 0.5304
Leishmania major lanosterol synthase, putative 0.0923 0.9145 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0085 0.0679 0.5
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0085 0.0679 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0085 0.0679 0.5
Schistosoma mansoni lamin 0.0033 0.0153 0.0166
Loa Loa (eye worm) hypothetical protein 0.0041 0.0239 0.1871
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0085 0.0679 0.0806
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0016 0.0126
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0085 0.0679 0.5
Schistosoma mansoni lamin 0.0033 0.0153 0.0166
Giardia lamblia Rab geranylgeranyltransferase 0.0085 0.0679 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0016 0.0126
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0085 0.0679 0.0806
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0085 0.0679 0.5304
Trypanosoma brucei squalene monooxygenase, putative 0.028 0.2656 0.2121
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0085 0.0679 0.0806
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0085 0.0679 0.5
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0601 0.5894 0.5
Giardia lamblia Prenyltransferase 0.0085 0.0679 0.5
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0085 0.0679 0.0806
Echinococcus granulosus lamin dm0 0.0033 0.0153 0.0166
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0432 0.3374
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0085 0.0679 0.0806
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0085 0.0679 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 15.8489 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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