Detailed information for compound 1398653

Basic information

Technical information
  • TDR Targets ID: 1398653
  • Name: 4864-16-8
  • MW: 368.496 | Formula: C20H24N4OS
  • H donors: 1 H acceptors: 4 LogP: 3.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)Nc1ccccc1)Sc1nnc2c(n1)C1CCC2(C1(C)C)C
  • InChi: 1S/C20H24N4OS/c1-12(17(25)21-13-8-6-5-7-9-13)26-18-22-15-14-10-11-20(4,19(14,2)3)16(15)23-24-18/h5-9,12,14H,10-11H2,1-4H3,(H,21,25)
  • InChiKey: VJZFVMRQLJQOKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-Phenyl-2-(1,11,11-trimethyl-3,4,6-triaza-tricyclo[6.2.1.0*2,7*]undeca-2(7),3,5-trien-5-ylsulfanyl)-propionamide
  • SMR000217630
  • STOCK3S-91882
  • MLS000590524

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0065 0.0065
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0551 0.2084
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0065 0.0065
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0418 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0065 0.0065
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0043 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0065 0.0065
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0065 0.0246
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0418 0.0814
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0184 0.0184
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0065 0.0065
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0065 0.0065
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0418 1
Onchocerca volvulus Cirhin homolog 0.0098 0.1036 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0551 0.0551
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Leishmania major hypothetical protein, conserved 0.0043 0.0418 0.0239
Loa Loa (eye worm) hypothetical protein 0.0043 0.0418 0.0418
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0065 0.0065
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0418 0.0418
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0065 0.0065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0551 0.0551
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0418 0.0239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0065 0.0065
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0065 0.0065
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0043 0.0418 0.0418
Mycobacterium tuberculosis Conserved protein 0.0043 0.0418 0.0814
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0418 0.0814
Mycobacterium ulcerans beta-lactamase 0.0043 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0418 0.0418
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0418 0.1582
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0066 0.0673 0.0673
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0065 0.0065
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0184 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0418 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0418 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0065 0.0065
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0418 0.0418
Schistosoma mansoni beta-catenin 0.0099 0.1044 0.3946
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0065 0.0065
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0065 0.0065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0551 0.0551
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0065 0.0065
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0418 0.0814
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0551 0.2084
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0065 0.0246
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0065 0.0065
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0065 0.0065
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0551 0.2084
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0418 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0065 0.0065
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0065 0.0065
Brugia malayi beta-lactamase family protein 0.0043 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0065 0.0065
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0065 0.0246
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0551 0.0551
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0418 0.0814
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0065 0.0065
Loa Loa (eye worm) HMP-2 protein 0.0099 0.1044 0.1044
Loa Loa (eye worm) beta-lactamase 0.0043 0.0418 0.0418
Echinococcus multilocularis beta catenin 0.0099 0.1044 0.1044
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0065 0.0246
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0184 0.0184
Loa Loa (eye worm) HMG box family protein 0.0066 0.0673 0.0673
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0065 0.0246
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0065 0.0065
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0065 0.0065
Trichomonas vaginalis esterase, putative 0.0043 0.0418 1
Echinococcus granulosus hypothetical protein 0.0306 0.3384 0.3384
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0418 0.1582
Mycobacterium tuberculosis Conserved protein 0.0043 0.0418 0.0814
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0065 0.0246
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0065 0.0065
Onchocerca volvulus 0.0043 0.0418 0.3638
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0418 0.0239
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0043 0.0418 0.0418
Brugia malayi HMG box family protein 0.0066 0.0673 0.0673
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0065 0.0065
Brugia malayi beta-lactamase family protein 0.0043 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0043 0.0418 0.0418
Brugia malayi nuclear hormone receptor 0.0012 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0065 0.0065
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0065 0.0246
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0418 0.0814
Schistosoma mansoni hypothetical protein 0.0241 0.2645 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Toxoplasma gondii ABC1 family protein 0.0043 0.0418 1
Schistosoma mansoni pangolin 0.0066 0.0673 0.2546
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0418 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0418 0.0814
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0184 0.5
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0099 0.1044 0.1044
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0065 0.0065
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0065 0.0065
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0065 0.0065
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0418 0.0418
Schistosoma mansoni ap endonuclease 0.0023 0.0184 0.0695
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0418 0.0239
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0065 0.0065
Brugia malayi steroid hormone receptor 0.0012 0.0065 0.0065
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0065 0.0246
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0065 0.0065
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0065 0.0246
Brugia malayi ecdysteroid receptor 0.0012 0.0065 0.0065
Echinococcus multilocularis protein pangolin J 0.0066 0.0673 0.0673
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0065 0.0065
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0065 0.0065
Mycobacterium ulcerans lipase LipD 0.0043 0.0418 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0065 0.0065
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0065 0.0065
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0551 0.0551
Mycobacterium leprae Probable lipase LipE 0.0043 0.0418 0.5
Brugia malayi beta-lactamase 0.0043 0.0418 0.0418
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0065 0.0246
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0065 0.0065
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0065 0.0065
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0066 0.0673 0.0673
Schistosoma mansoni ap endonuclease 0.0023 0.0184 0.0695
Echinococcus granulosus beta catenin 0.0099 0.1044 0.1044
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0418 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0184 0.0184
Schistosoma mansoni coup transcription factor 0.0012 0.0065 0.0246
Brugia malayi nuclear receptor NHR-88 0.0012 0.0065 0.0065
Onchocerca volvulus 0.0043 0.0418 0.3638
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0418 0.0814
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0184 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0065 0.0065
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0065 0.0065
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0418 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0184 0.0184
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3065 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0551 0.0551
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0065 0.0246
Echinococcus granulosus pangolin 0.0066 0.0673 0.0673
Mycobacterium tuberculosis Conserved protein 0.0043 0.0418 0.0814
Onchocerca volvulus 0.0043 0.0418 0.3638
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0065 0.0246
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0418 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0184 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0184 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 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) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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