Detailed information for compound 1281778

Basic information

Technical information
  • TDR Targets ID: 1281778
  • Name: (2S)-3-phenyl-2-[2-[[2-(2,3,5,9-tetramethyl-7 -oxopyrano[5,6-f][1]benzoxol-6-yl)acetyl]amin o]pentanoylamino]propanoic acid
  • MW: 546.611 | Formula: C31H34N2O7
  • H donors: 3 H acceptors: 5 LogP: 4.8 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
  • InChi: 1S/C31H34N2O7/c1-6-10-24(29(35)33-25(30(36)37)13-20-11-8-7-9-12-20)32-26(34)15-23-17(3)22-14-21-16(2)19(5)39-27(21)18(4)28(22)40-31(23)38/h7-9,11-12,14,24-25H,6,10,13,15H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t24?,25-/m0/s1
  • InChiKey: WEZQHZWQIIMTES-BBMPLOMVSA-N  

Network

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Synonyms

  • (2S)-3-phenyl-2-[2-[[2-(2,3,5,9-tetramethyl-7-oxo-pyrano[5,6-f]benzofuran-6-yl)acetyl]amino]pentanoylamino]propanoic acid
  • (2S)-2-[[1-oxo-2-[[1-oxo-2-(2,3,5,9-tetramethyl-7-oxo-6-pyrano[5,6-f]benzofuranyl)ethyl]amino]pentyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[2-[[2-(7-keto-2,3,5,9-tetramethyl-pyrano[5,6-f]benzofuran-6-yl)acetyl]amino]pentanoylamino]-3-phenyl-propionic acid
  • (2S)-3-phenyl-2-[2-[2-(2,3,5,9-tetramethyl-7-oxo-pyrano[5,6-f][1]benzoxol-6-yl)ethanoylamino]pentanoylamino]propanoic acid
  • STOCK1N-66101

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Candida albicans Plasma membrane Sodium Response 1 Get druggable targets OG5_127075 All targets in OG5_127075
Neospora caninum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus Carboxy terminal domain RNA polymerase II Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum ko:K01090 protein phosphatase [EC3.1.3.16], putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii NLI interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania donovani dullard-like phosphatase domain containing protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Toxoplasma gondii Dullard family phosphatase domain-containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Giardia lamblia Nuclear LIM interactor-interacting factor 1 Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium knowlesi NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus CTD small phosphatase protein like Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei NLI interacting factor-like phosphatase Get druggable targets OG5_127075 All targets in OG5_127075
Theileria parva nuclear LIM interactor-interacting factor 1, putative Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium vivax NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium vivax NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense TFIIF-stimulated CTD phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium knowlesi NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Neospora caninum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei Mitochondrial import inner membrane translocase subunit TIM50 Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium falciparum NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii NLI interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei NLI interacting factor-like phosphatase Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum CTD small phosphatase-like protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Candida albicans Plasma membrane Sodium Response 1 Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Babesia bovis Dullard-like phosphatase domain containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei TFIIF-stimulated CTD phosphatase, putative CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 260 aa 263 aa 27.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.5888 0.5888
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.2129 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.2129 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.2129 0.2129
Trypanosoma brucei unspecified product 0.0016 0.0278 0.0278
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0278 0.0278
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.2129 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.2129 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2129 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.5888 0.5888
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Trypanosoma brucei unspecified product 0.0023 0.2129 0.2129
Trypanosoma brucei unspecified product 0.0016 0.0278 0.0278
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Plasmodium falciparum NLI interacting factor-like phosphatase, putative 0.0015 0 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.2129 0.2129
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.2129 0.2129
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.2129 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.2129 0.2129
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0015 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2129 0.2129
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.2129 0.2129
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.5888 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.2129 0.2129
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0015 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0278 0.0278
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.2129 0.2129
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2129 0.2129
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.2129 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0278 0.0278
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2129 0.2129
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2129 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.574 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 9.285 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) 10.4179 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) 21.1923 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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