Detailed information for compound 1315272

Basic information

Technical information
  • TDR Targets ID: 1315272
  • Name: [2-(4-methylphenyl)sulfanylpyridin-3-yl]methy l N-propan-2-ylcarbamate
  • MW: 316.418 | Formula: C17H20N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)OCc1cccnc1Sc1ccc(cc1)C)C
  • InChi: 1S/C17H20N2O2S/c1-12(2)19-17(20)21-11-14-5-4-10-18-16(14)22-15-8-6-13(3)7-9-15/h4-10,12H,11H2,1-3H3,(H,19,20)
  • InChiKey: PWIDPJJMQWDBSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(4-methylphenyl)sulfanyl-3-pyridyl]methyl N-isopropylcarbamate
  • N-isopropylcarbamic acid [2-[(4-methylphenyl)thio]-3-pyridyl]methyl ester
  • SMR000334583
  • {2-[(4-methylphenyl)sulfanyl]-3-pyridinyl}methyl N-isopropylcarbamate
  • MLS000707197
  • 3L-389S
  • Oprea1_802366

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.3903 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0049 0.136 0.3426
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0012 0.002
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0012 0.002
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0012 0.0013
Brugia malayi nuclear hormone receptor 0.0012 0.0012 0.0013
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8734 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2357 0.2698
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0036 0.0881 0.1009
Echinococcus multilocularis expressed conserved protein 0.0112 0.364 0.6315
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0012 0.0013
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0012 0.002
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0012 0.002
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2357 0.5936
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.3903 0.4469
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.1427 0.2476
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0012 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0012 0.0013
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0833 0.1445
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0012 0.0013
Echinococcus granulosus tar DNA binding protein 0.0076 0.2357 0.4088
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0012 0.002
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0012 0.002
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0012 0.002
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0012 0.002
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0012 0.002
Brugia malayi Pre-SET motif family protein 0.0251 0.8734 1
Schistosoma mansoni hypothetical protein 0.0049 0.136 0.3426
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0012 0.002
Echinococcus granulosus expressed conserved protein 0.0112 0.364 0.6315
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0012 0.0029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0012 0.002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0012 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0012 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0012 0.0013
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0012 0.0013
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0012 0.0013
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0012 0.002
Schistosoma mansoni patched 1 0.0051 0.1427 0.3595
Onchocerca volvulus 0.0036 0.0881 0.0881
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0012 0.002
Brugia malayi nuclear receptor NHR-88 0.0012 0.0012 0.0013
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0012 0.0029
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0012 0.0029
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0881 0.222
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0012 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0012 0.0013
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0012 0.0029
Loa Loa (eye worm) hypothetical protein 0.0051 0.1427 0.1634
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0012 0.0029
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2357 0.5936
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Brugia malayi RNA binding protein 0.0076 0.2357 0.2698
Echinococcus granulosus Protein patched homolog 1 0.0051 0.1427 0.2476
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0881 0.222
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0881 1
Brugia malayi ecdysteroid receptor 0.0012 0.0012 0.0013
Brugia malayi CHE-14 protein 0.0051 0.1427 0.1634
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2357 0.5936
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2357 0.4088
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0012 0.002
Brugia malayi steroid hormone receptor 0.0012 0.0012 0.0013
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.1427 0.1634
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.1427 0.2476
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0012 0.0013
Echinococcus multilocularis protein dispatched 1 0.0058 0.169 0.2933
Echinococcus multilocularis protein patched 0.0051 0.1427 0.2476
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0012 0.0029
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0012 0.0012
Schistosoma mansoni coup transcription factor 0.0012 0.0012 0.0029
Onchocerca volvulus 0.0012 0.0012 0.0012
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0881 0.222
Loa Loa (eye worm) RNA binding protein 0.0076 0.2357 0.2698
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0012 0.0029
Loa Loa (eye worm) hypothetical protein 0.0119 0.3903 0.4469
Schistosoma mansoni hypothetical protein 0.0049 0.136 0.3426
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0012 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0012 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0012 0.0013
Schistosoma mansoni hypothetical protein 0.0049 0.136 0.3426
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0012 0.0029
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0012 0.0029
Plasmodium vivax SET domain protein, putative 0.0036 0.0881 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.397 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0012 0.0013
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.3903 0.6771
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0012 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0012 0.0013
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0012 0.002
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2357 0.5936
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0881 0.1529
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2357 0.2698
Brugia malayi TAR-binding protein 0.0076 0.2357 0.2698
Loa Loa (eye worm) hypothetical protein 0.0062 0.1846 0.2114
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2357 0.5936
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.3903 0.6771
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0012 0.0013
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0012 0.0029
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0881 0.1529
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0012 0.0012
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.5764 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0881 0.222
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2357 0.2698
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.5764 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0012 0.002
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0012 0.002
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.1427 0.1427
Brugia malayi Pre-SET motif family protein 0.0036 0.0881 0.1009
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0012 0.0013
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0012 0.0029
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0881 0.1529
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0012 0.002
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0013

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 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) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) 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) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.1189 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 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) 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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