Detailed information for compound 920681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.708 | Formula: C34H42N2O4
  • H donors: 2 H acceptors: 3 LogP: 7.17 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)N1CCCCCCC1)C[C@H](C(=O)O)Cc1ccccc1
  • InChi: 1S/C34H42N2O4/c1-2-21-40-32-18-13-27(23-29(34(38)39)22-26-11-7-6-8-12-26)24-30(32)25-35-33(37)28-14-16-31(17-15-28)36-19-9-4-3-5-10-20-36/h6-8,11-18,24,29H,2-5,9-10,19-23,25H2,1H3,(H,35,37)(H,38,39)/t29-/m1/s1
  • InChiKey: NLXAFEDDAOLUIF-GDLZYMKVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL 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
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica protein kinase, putative 0.0039 0.0125 0.0057
Brugia malayi Immunoglobulin I-set domain containing protein 0.0024 0.003 0.003
Brugia malayi GCC2 and GCC3 family protein 0.003 0.0068 0.0068
Plasmodium falciparum cysteine repeat modular protein 4 0.003 0.0068 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0246 0.1443 0.1443
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0024 0.003 0.0222
Echinococcus multilocularis ephrin type A receptor 4 A 0.0162 0.0908 0.0908
Schistosoma mansoni neuroglian 0.0024 0.003 0.0222
Onchocerca volvulus 0.0126 0.068 0.336
Trypanosoma brucei protein kinase, putative 0.1589 1 0.5
Brugia malayi hypothetical protein 0.0053 0.0215 0.0215
Echinococcus granulosus neuroglian 0.0024 0.003 0.003
Echinococcus granulosus titin 0.0026 0.0042 0.0042
Schistosoma mansoni vesicular amine transporter 0.0048 0.0185 0.1354
Entamoeba histolytica protein kinase domain containing protein 0.1589 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0055 0.0229 0.0229
Leishmania major protein kinase, putative 0.1589 1 0.5
Echinococcus multilocularis endonuclease reverse transcriptase 0.003 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0068 0.0308 0.0308
Schistosoma mansoni ephrin receptor 0.0132 0.0717 0.5253
Brugia malayi Immunoglobulin I-set domain containing protein 0.038 0.2297 0.2297
Echinococcus granulosus eukaryotic translation initiation factor 2 alpha 0.1589 1 1
Echinococcus granulosus endonuclease reverse transcriptase 0.003 0.0068 0.0068
Echinococcus multilocularis Immunoglobulin 0.0048 0.0185 0.0185
Plasmodium falciparum conserved protein, unknown function 0.003 0.0068 0.5
Schistosoma mansoni titin 0.0026 0.0042 0.0309
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0042 0.0309
Loa Loa (eye worm) hypothetical protein 0.0048 0.0185 0.0185
Plasmodium vivax cysteine repeat modular protein 3, putative 0.003 0.0068 0.5
Plasmodium falciparum cysteine repeat modular protein 2 0.003 0.0068 0.5
Giardia lamblia Hypothetical protein 0.003 0.0068 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0053 0.0215 0.0215
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0048 0.0185 0.0185
Schistosoma mansoni hypothetical protein 0.003 0.0068 0.0498
Loa Loa (eye worm) hypothetical protein 0.0053 0.0215 0.0215
Loa Loa (eye worm) hypothetical protein 0.003 0.0068 0.0068
Echinococcus granulosus roundabout 2 0.0024 0.003 0.003
Loa Loa (eye worm) CAMK protein kinase 0.0026 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0126 0.068 0.068
Onchocerca volvulus 0.003 0.0068 0.0336
Echinococcus multilocularis neuroglian 0.0024 0.003 0.003
Brugia malayi Immunoglobulin I-set domain containing protein 0.0053 0.0215 0.0215
Plasmodium vivax cysteine repeat modular protein 1, putative 0.003 0.0068 0.5
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 1, putative 0.1589 1 0.5
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0233 0.1364 0.1364
Loa Loa (eye worm) hypothetical protein 0.0064 0.0285 0.0285
Schistosoma mansoni cell adhesion molecule 0.0024 0.003 0.0222
Echinococcus granulosus roundabout 2 0.0024 0.003 0.003
Echinococcus granulosus twitchin 0.007 0.032 0.032
Loa Loa (eye worm) hypothetical protein 0.0053 0.0215 0.0215
Echinococcus granulosus ephrin type A receptor 4 A 0.0162 0.0908 0.0908
Echinococcus multilocularis titin 0.0026 0.0042 0.0042
Onchocerca volvulus Tyrosine kinase homolog 0.0337 0.2023 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0024 0.003 0.003
Schistosoma mansoni nephrin 0.0024 0.003 0.0222
Plasmodium falciparum cysteine repeat modular protein 1 0.003 0.0068 0.5
Echinococcus granulosus defective proboscis extension response 0.0048 0.0185 0.0185
Echinococcus multilocularis roundabout 2 0.0024 0.003 0.003
Echinococcus multilocularis eukaryotic translation initiation factor 2 alpha 0.1589 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0308 0.0308
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0233 0.1364 0.1364
Brugia malayi Immunoglobulin I-set domain containing protein 0.0024 0.003 0.003
Schistosoma mansoni cell adhesion molecule 0.006 0.026 0.1903
Echinococcus multilocularis twitchin 0.0021 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0024 0.003 0.003
Entamoeba histolytica protein kinase domain containing protein 0.1589 1 1
Echinococcus multilocularis neuroglian 0.0061 0.0263 0.0263
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0024 0.003 0.003
Echinococcus multilocularis roundabout 2 0.0072 0.0338 0.0338
Brugia malayi protein unc-22 0.0026 0.0042 0.0042
Schistosoma mansoni tyrosine kinase 0.0233 0.1364 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0024 0.003 0.003
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0024 0.003 0.003
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0233 0.1364 0.1364
Loa Loa (eye worm) TK protein kinase 0.0246 0.1443 0.1443
Schistosoma mansoni nephrin 0.0065 0.0294 0.2152
Toxoplasma gondii hypothetical protein 0.003 0.0068 0.5
Schistosoma mansoni tyrosine kinase 0.0025 0.0037 0.027
Loa Loa (eye worm) hypothetical protein 0.0048 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0055 0.0229 0.0229
Giardia lamblia CEGP1 protein 0.003 0.0068 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0021 0.0012 0.0088
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0024 0.003 0.003
Echinococcus multilocularis roundabout 2 0.0024 0.003 0.003
Echinococcus multilocularis Immunoglobulin 0.0048 0.0185 0.0185
Onchocerca volvulus 0.0319 0.1908 0.9429
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0048 0.0185 0.1354
Brugia malayi GCC2 and GCC3 family protein 0.003 0.0068 0.0068
Onchocerca volvulus 0.003 0.0068 0.0336
Loa Loa (eye worm) TK/EPH protein kinase 0.0166 0.0937 0.0937
Brugia malayi GCC2 and GCC3 family protein 0.003 0.0068 0.0068
Brugia malayi Immunoglobulin I-set domain containing protein 0.0024 0.003 0.003
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0026 0.0042 0.0042
Schistosoma mansoni cell adhesion molecule 0.0024 0.003 0.0222
Loa Loa (eye worm) hypothetical protein 0.003 0.0068 0.0068
Brugia malayi Immunoglobulin I-set domain containing protein 0.0026 0.0042 0.0042
Plasmodium vivax hypothetical protein, conserved 0.003 0.0068 0.5
Onchocerca volvulus 0.0026 0.0042 0.0209
Echinococcus granulosus contactin 0.0024 0.003 0.003
Echinococcus granulosus neuroglian 0.0061 0.0263 0.0263
Toxoplasma gondii GCC2 and GCC3 domain-containing protein 0.003 0.0068 0.5
Echinococcus granulosus Immunoglobulin 0.0048 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.003 0.0068 0.0068
Echinococcus granulosus titin 0.0026 0.0042 0.0042
Plasmodium vivax hypothetical protein, conserved 0.003 0.0068 0.5
Brugia malayi GCC2 and GCC3 family protein 0.003 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0053 0.0215 0.0215
Brugia malayi ephrin receptor 1 precursor 0.0065 0.0292 0.0292
Plasmodium vivax cysteine repeat modular protein 2, putative 0.003 0.0068 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0033 0.0087 0.0087
Plasmodium falciparum cysteine repeat modular protein 3 0.003 0.0068 0.5
Toxoplasma gondii kringle domain-containing protein 0.003 0.0068 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0048 0.0185 0.1354
Loa Loa (eye worm) TK/KIN16 protein kinase 0.038 0.2297 0.2297
Echinococcus granulosus roundabout 2 0.0072 0.0338 0.0338
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0024 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0048 0.0185 0.0185
Echinococcus granulosus fibroblast growth factor receptor 4 0.0233 0.1364 0.1364
Loa Loa (eye worm) PEK/HRI protein kinase 0.1589 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.9 nM Agonist activity at human PPARgamma ChEMBL. 25017035
Kd (binding) = 0.1 nM Binding affinity to human His-tagged PPARgamma LBD by SPR method ChEMBL. 25017035

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

1 literature reference was collected for this gene.

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