Detailed information for compound 1407307

Basic information

Technical information
  • TDR Targets ID: 1407307
  • Name: SMP2_000193
  • MW: 354.31 | Formula: C19H14O7
  • H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c2c1oc1c3c(OC4C3C=CO4)cc(c1c2=O)OC)O
  • InChi: 1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3
  • InChiKey: VVRUNWFPOWIBDY-UHFFFAOYSA-N  

Network

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Synonyms

  • MLS000766244
  • SMR000528853

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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 MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088

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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0053 0.0128
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0053 0.0053
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0015 0.0125 0.0305
Echinococcus multilocularis prolyl endopeptidase 0.0015 0.0125 0.0125
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.0909 0.7083
Loa Loa (eye worm) hypothetical protein 0.0015 0.0125 0.0305
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0053 0.0128
Brugia malayi ecdysteroid receptor 0.0012 0.0053 0.0128
Schistosoma mansoni hypothetical protein 0.0043 0.0741 0.1811
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.0909 0.7083
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.0909 0.7083
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0053 0.0128
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0909 0.0909
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0015 0.0125 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0053 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1001 0.2447
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0015 0.0125 0.0305
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0909 0.0909
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0053 0.0053
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0053 0.0128
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0053 0.0128
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0909 0.175
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0066 0.1232 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0053 0.0128
Entamoeba histolytica hypothetical protein 0.0043 0.0741 1
Brugia malayi prolyl oligopeptidase family protein 0.0015 0.0125 0.0305
Echinococcus granulosus acylamino acid releasing enzyme 0.0015 0.0125 0.0125
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0909 0.2222
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0053 0.0053
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0741 0.0741
Trypanosoma brucei protein kinase, putative 0.0051 0.0909 0.7083
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0053 0.0053
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0053 0.0128
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.005 0.0891 0.2176
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0066 0.1232 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Brugia malayi prolyl oligopeptidase family protein 0.0195 0.4093 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0195 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0053 0.0128
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0053 0.0053
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0909 0.0909
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0053 0.0128
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1001 0.1001
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0053 0.0128
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0909 0.7083
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0053 0.0053
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0053 0.0128
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0066 0.1232 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0053 0.0053
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0066 0.1232 1
Schistosoma mansoni coup transcription factor 0.0012 0.0053 0.0128
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0015 0.0125 0.5
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0219 0.4607 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0053 0.0128
Brugia malayi steroid hormone receptor 0.0012 0.0053 0.0128
Loa Loa (eye worm) prolyl oligopeptidase 0.0195 0.4093 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1001 0.2447
Entamoeba histolytica hypothetical protein 0.0043 0.0741 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0053 0.0128
Mycobacterium tuberculosis Probable peptidase 0.0015 0.0125 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0053 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1001 0.2447
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.0909 0.7083
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0909 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0053 0.0128
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0053 0.0128
Brugia malayi hypothetical protein 0.0043 0.0741 0.1811
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0053 0.0128
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0053 0.0053
Echinococcus granulosus Dipeptidyl peptidase 9 0.0066 0.1232 0.1232
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0053 0.0128
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0053 0.0053
Echinococcus granulosus prolyl endopeptidase 0.0015 0.0125 0.0125
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0066 0.1232 0.247
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0053 0.0128
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Plasmodium vivax hypothetical protein, conserved 0.0015 0.0125 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0053 0.0128
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0015 0.0125 0.0305
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0053 0.0128
Brugia malayi MAP kinase sur-1 0.0051 0.0909 0.2222
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0053 0.0053
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.1232 0.3011
Brugia malayi nuclear hormone receptor 0.0012 0.0053 0.0128
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0015 0.0125 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1001 0.2447
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0909 0.7083
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0909 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0053 0.0128
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2962 0.7238
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0053 0.0128
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0909 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0053 0.0128
Entamoeba histolytica hypothetical protein 0.0043 0.0741 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0053 0.0128
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0015 0.0125 0.0305
Brugia malayi prolyl oligopeptidase family protein 0.0015 0.0125 0.0305
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0053 0.0053
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0053 0.0128
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1001 0.1001
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0053 0.0128
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0066 0.1232 0.1232
Brugia malayi nuclear receptor NHR-88 0.0012 0.0053 0.0128
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Brugia malayi hypothetical protein 0.005 0.0891 0.2176
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0909 0.7083
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0053 0.0128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0125 0.0305
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1001 0.1001
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0066 0.1232 0.3011
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0053 0.0053
Brugia malayi MH2 domain containing protein 0.0144 0.2962 0.7238
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0053 0.0128
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0195 0.4093 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0741 0.0741
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0053 0.0053
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2962 0.7238
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0053 0.0053
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1001 0.1001
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0909 1
Brugia malayi prolyl oligopeptidase family protein 0.0015 0.0125 0.0305
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0053 0.0128
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0053 0.0128
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0741 0.1811
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0195 0.4093 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1001 0.2447
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0053 0.0053
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0053 0.0053
Entamoeba histolytica hypothetical protein 0.0043 0.0741 1
Plasmodium falciparum peptidase, putative 0.0015 0.0125 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0053 0.0128
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0195 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0128
Echinococcus multilocularis acylamino acid releasing enzyme 0.0015 0.0125 0.0125
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0053 0.0128
Loa Loa (eye worm) prolyl oligopeptidase 0.0015 0.0125 0.0305
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0053 0.0128
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0909 0.0909
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0053 0.0128
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0066 0.1232 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0125 0.0305
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0909 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0015 0.0125 0.0179
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0909 0.2222

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 0.698 uM PUBCHEM_BIOASSAY: Inhibitors of Epstein-Barr LMP1 inducible NF-kappaB luciferase reporter Measured in Cell-Based System Using Plate Reader - 2122-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 0.1 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) = 0.7079 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 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) = 2.8184 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2944 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 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) 11.5821 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) 16.5113 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) = 22.3872 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) 31.6228 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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