Detailed information for compound 1519151

Basic information

Technical information
  • TDR Targets ID: 1519151
  • Name: 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbon yl)amino]-4-methylsulfanylbutanoyl]piperidine -4-carboxylic acid
  • MW: 447.548 | Formula: C22H29N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)OC
  • InChi: 1S/C22H29N3O5S/c1-24-18-5-4-16(30-2)12-15(18)13-19(24)20(26)23-17(8-11-31-3)21(27)25-9-6-14(7-10-25)22(28)29/h4-5,12-14,17H,6-11H2,1-3H3,(H,23,26)(H,28,29)/t17-/m0/s1
  • InChiKey: XDCAIEYFOOMBOW-KRWDZBQOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2S)-2-[(5-methoxy-1-methyl-indole-2-carbonyl)amino]-4-methylsulfanyl-butanoyl]piperidine-4-carboxylic acid
  • 1-[(2S)-2-[[(5-methoxy-1-methyl-2-indolyl)-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]-4-piperidinecarboxylic acid
  • 1-[(2S)-2-[(5-methoxy-1-methyl-indole-2-carbonyl)amino]-4-(methylthio)butanoyl]isonipecotic acid
  • 1-[(2S)-2-[(5-methoxy-1-methyl-indol-2-yl)carbonylamino]-4-methylsulfanyl-butanoyl]piperidine-4-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae Ste24p Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania donovani metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans likely metallopeptidase similar to S. cerevisiae STE24 (YJR117W) involved in the proteolytic maturation of a-factor Get druggable targets OG5_127953 All targets in OG5_127953
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Peptidase family M48 containing protein Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma japonicum ko:K06013 STE24 endopeptidase [EC3.4.24.84], putative Get druggable targets OG5_127953 All targets in OG5_127953
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Candida albicans likely metallopeptidase similar to S. cerevisiae STE24 (YJR117W) involved in the proteolytic maturation of a-factor Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania braziliensis CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) Get druggable targets OG5_127953 All targets in OG5_127953
Echinococcus granulosus caax prenyl protease 1 Get druggable targets OG5_127953 All targets in OG5_127953
Loa Loa (eye worm) peptidase family M48 containing protein Get druggable targets OG5_127953 All targets in OG5_127953
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica CAAX prenyl protease, putative Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Toxoplasma gondii CAAX metallo endopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Neospora caninum peptidase family M48 domain-containing protein, putative Get druggable targets OG5_127953 All targets in OG5_127953
Babesia bovis CAAX metallo endopeptidase, putative Get druggable targets OG5_127953 All targets in OG5_127953
Cryptosporidium hominis CAAX prenyl protease Get druggable targets OG5_127953 All targets in OG5_127953
Trypanosoma brucei gambiense CAAX prenyl protease 1, putative,metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Trypanosoma cruzi CAAX prenyl protease 1, putative Get druggable targets OG5_127953 All targets in OG5_127953
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis caax prenyl protease 1 Get druggable targets OG5_127953 All targets in OG5_127953
Theileria parva CAAX prenyl protease 1, putative Get druggable targets OG5_127953 All targets in OG5_127953
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ATP-binding cassette transporter 0.0212 0.3953 0.4487
Loa Loa (eye worm) hypothetical protein 0.0133 0.1606 0.1934
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0243 0.4856 0.4856
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0417 1 1
Echinococcus granulosus glutamate receptor 2 0.0385 0.9072 0.9072
Schistosoma mansoni glutamate receptor AMPA 0.0212 0.3953 0.4487
Schistosoma mansoni glutamate receptor kainate 0.0376 0.8809 1
Schistosoma mansoni glutamate receptor NMDA 0.0252 0.5144 0.5839
Brugia malayi Glutamate receptor 2 precursor 0.0345 0.7882 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0212 0.3953 0.3953
Echinococcus multilocularis glutamate receptor 2 0.0385 0.9072 0.9072
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0082 0.0101 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0212 0.3953 0.4487
Brugia malayi Glutamate receptor 1 precursor 0.0345 0.7882 1
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0082 0.0101 0.0115
Echinococcus granulosus glutamate receptor 1 0.0133 0.1606 0.1606
Echinococcus multilocularis glutamate receptor 4 0.0133 0.1606 0.1606
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0417 1 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0082 0.0101 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.1606 0.1934
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0211 0.3928 0.3928
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0243 0.4856 0.4856
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0417 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0212 0.3953 0.4487
Schistosoma mansoni glutamate receptor kainate 0.0212 0.3953 0.4487
Schistosoma mansoni glutamate receptor kainate 0.0376 0.8809 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0243 0.4856 0.4856
Loa Loa (eye worm) glutamate receptor 1 0.0345 0.7882 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0417 1 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0082 0.0101 0.5
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0082 0.0101 0.5
Echinococcus granulosus glutamate receptor 4 0.0133 0.1606 0.1606
Echinococcus granulosus caax prenyl protease 1 0.0082 0.0101 0.0101
Echinococcus multilocularis glutamate receptor 2 0.0307 0.675 0.675
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0082 0.0101 0.5
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0082 0.0101 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0385 0.9072 0.9072
Entamoeba histolytica CAAX prenyl protease, putative 0.0082 0.0101 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0243 0.4856 0.4856
Echinococcus granulosus glutamate receptor subunit protein glur 0.0211 0.3928 0.3928
Echinococcus granulosus glutamate receptor 2 0.0307 0.675 0.675
Toxoplasma gondii CAAX metallo endopeptidase 0.0082 0.0101 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0212 0.3953 0.4951
Echinococcus multilocularis NMDA receptor 0.0243 0.4856 0.4856
Echinococcus multilocularis glutamate receptor 2 0.0345 0.7882 0.7882
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0417 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1606 0.1934
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0385 0.9072 0.9072
Echinococcus granulosus glutamate NMDA receptor subunit 0.0212 0.3953 0.3953
Echinococcus multilocularis caax prenyl protease 1 0.0082 0.0101 0.0101

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 8.082 uM PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 22.2 uM PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 27.24 uM PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (functional) 4.4668 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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
Potency (functional) 100 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

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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