Detailed information for compound 1537529

Basic information

Technical information
  • TDR Targets ID: 1537529
  • Name: 70857-52-2
  • MW: 260.285 | Formula: C15H16O4
  • H donors: 1 H acceptors: 3 LogP: 1.64 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=CC23C(C1C)C=C(C2COC(=O)C3=C)C(=O)O
  • InChi: 1S/C15H16O4/c1-7-5-15-9(3)14(18)19-6-12(15)10(13(16)17)4-11(15)8(7)2/h4-5,8,11-12H,3,6H2,1-2H3,(H,16,17)
  • InChiKey: CRWVSJINJPKGIZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6,7-Dimethyl-4-methylene-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno[1,6a-c]pyran-9-carboxylic acid
  • Pentalenopyran-5-carboxylic acid derivative
  • AIDS012254
  • NSC145150
  • PENTALENOPYRAN-5-CARBOXYLIC ACID DERIV
  • Pentaleno[1,6a-c]pyran-5-carboxylic acid, 1,2,4,4a,6a,7-hexahydro-7,8-dimethyl-1-methylene-2-oxo-
  • U 36699
  • 6,7-Dimethyl-4-methylene-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno(1,6a-c)pyran-9-carboxylic acid
  • NSC 145150
  • AIDS-012254
  • NCI60_000978

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.562 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.562 1
Brugia malayi hypothetical protein 0.0043 0.437 0.437
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.437 0.3815
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.562 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.562 1
Entamoeba histolytica hypothetical protein 0.0043 0.437 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.562 1
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.437 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.562 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.437 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.562 0.562
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.562 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.36 0.36
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.562 0.562
Entamoeba histolytica hypothetical protein 0.0043 0.437 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.437 0.3815
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.36 0.36

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.283 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.078 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.07 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.059 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.031 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.03 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.975 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.854 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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